QGS

1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid

Created: 2019-10-29
Last modified:  2020-07-01

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count66
Aromatic Bond Count22
2D diagram of QGS
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Chemical Component Summary

Name1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)1-[(2~{S})-2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]-2-oxidanyl-ethyl]indole-7-carboxylic acid
FormulaC28 H28 N2 O4
Molecular Weight456.533
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1n(c2c(cccc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)cc(c5)C(C)C)O
SMILESCACTVS3.385CC(C)c1cc(cc(c1)c2ccc3OC[CH](N)c3c2)[CH](O)Cn4ccc5cccc(C(O)=O)c45
SMILESOpenEye OEToolkits2.0.7CC(C)c1cc(cc(c1)C(Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)C(CO5)N
Canonical SMILESCACTVS3.385 CC(C)c1cc(cc(c1)c2ccc3OC[C@@H](N)c3c2)[C@H](O)Cn4ccc5cccc(C(O)=O)c45
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)c1cc(cc(c1)[C@@H](Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)[C@@H](CO5)N
InChIInChI1.03 InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
InChIKeyInChI1.03 GOERAAJVARXHDP-JWQCQUIFSA-N

Related Resource References

Resource NameReference
PubChem 146672980