8V1

(2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE

Created:	2015-02-27
Last modified:	2015-04-22

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1 entries where 8V1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	21

2D diagram of 8V1

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Chemical Component Summary
Name	(2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	(2S)-N-[4-[1-methyl-3-(1-methylpyrazol-4-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
Formula	C₂₄ H₂₅ N₅ O₂
Molecular Weight	415.488
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc4ccc(Oc2ccc3n(cc(c1cn(nc1)C)c3c2)C)cc4)C5NCCC5
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[CH]5CCCN5)cc4)cc23
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(c2c1ccc(c2)Oc3ccc(cc3)NC(=O)C4CCCN4)c5cnn(c5)C
Canonical SMILES	CACTVS	3.385	Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(c2c1ccc(c2)Oc3ccc(cc3)NC(=O)[C@@H]4CCCN4)c5cnn(c5)C
InChI	InChI	1.03	InChI=1S/C24H25N5O2/c1-28-15-21(16-13-26-29(2)14-16)20-12-19(9-10-23(20)28)31-18-7-5-17(6-8-18)27-24(30)22-4-3-11-25-22/h5-10,12-15,22,25H,3-4,11H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKey	InChI	1.03	JTIOFEOXCFFWJI-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3421731
PubChem	91668557
ChEMBL	CHEMBL3421731

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