2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C39H39N3O5 — CID 71074668

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc12
InChIInChI=1S/C39H39N3O5/c1-25-27(3)42(22-28-13-15-30(16-14-28)33-11-7-8-12-34(33)38(44)45)36-18-17-31(21-35(25)36)37(43)40-26(2)32-19-20-41(23-32)39(46)47-24-29-9-5-4-6-10-29/h4-18,21,26,32H,19-20,22-24H2,1-3H3,(H,40,43)(H,44,45)/t26-,32+/m0/s1
InChIKeySFRKAZVKWKFAQN-XYFQYJLHSA-N
MW629.76 g/mol
LogP7.45
Rot. Bonds9

About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074668) has the molecular formula C39H39N3O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074668
Molecular FormulaC39H39N3O5
Molecular Weight629.76 g/mol
Exact Mass629.29
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc12
InChIInChI=1S/C39H39N3O5/c1-25-27(3)42(22-28-13-15-30(16-14-28)33-11-7-8-12-34(33)38(44)45)36-18-17-31(21-35(25)36)37(43)40-26(2)32-19-20-41(23-32)39(46)47-24-29-9-5-4-6-10-29/h4-18,21,26,32H,19-20,22-24H2,1-3H3,(H,40,43)(H,44,45)/t26-,32+/m0/s1
InChIKeySFRKAZVKWKFAQN-XYFQYJLHSA-N
XLogP7.45
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074668) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is SFRKAZVKWKFAQN-XYFQYJLHSA-N. The full InChI is InChI=1S/C39H39N3O5/c1-25-27(3)42(22-28-13-15-30(16-14-28)33-11-7-8-12-34(33)38(44)45)36-18-17-31(21-35(25)36)37(43)40-26(2)32-19-20-41(23-32)39(46)47-24-29-9-5-4-6-10-29/h4-18,21,26,32H,19-20,22-24H2,1-3H3,(H,40,43)(H,44,45)/t26-,32+/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 629.76 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).