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

C39H39N3O5 — CID 71074622

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-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)C3CCCN3C(=O)OCc3ccccc3)cc12
InChIInChI=1S/C39H39N3O5/c1-25-27(3)42(23-28-15-17-30(18-16-28)32-12-7-8-13-33(32)38(44)45)36-20-19-31(22-34(25)36)37(43)40-26(2)35-14-9-21-41(35)39(46)47-24-29-10-5-4-6-11-29/h4-8,10-13,15-20,22,26,35H,9,14,21,23-24H2,1-3H3,(H,40,43)(H,44,45)/t26-,35?/m0/s1
InChIKeyYDGOJIBKRJNRJU-HJYWNDIWSA-N
MW629.76 g/mol
LogP7.59
Rot. Bonds9

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

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074622) 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-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074622
Molecular FormulaC39H39N3O5
Molecular Weight629.76 g/mol
Exact Mass629.29
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-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)C3CCCN3C(=O)OCc3ccccc3)cc12
InChIInChI=1S/C39H39N3O5/c1-25-27(3)42(23-28-15-17-30(18-16-28)32-12-7-8-13-33(32)38(44)45)36-20-19-31(22-34(25)36)37(43)40-26(2)35-14-9-21-41(35)39(46)47-24-29-10-5-4-6-11-29/h4-8,10-13,15-20,22,26,35H,9,14,21,23-24H2,1-3H3,(H,40,43)(H,44,45)/t26-,35?/m0/s1
InChIKeyYDGOJIBKRJNRJU-HJYWNDIWSA-N
XLogP7.59
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 ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074622) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-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)C3CCCN3C(=O)OCc3ccccc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is YDGOJIBKRJNRJU-HJYWNDIWSA-N. The full InChI is InChI=1S/C39H39N3O5/c1-25-27(3)42(23-28-15-17-30(18-16-28)32-12-7-8-13-33(32)38(44)45)36-20-19-31(22-34(25)36)37(43)40-26(2)35-14-9-21-41(35)39(46)47-24-29-10-5-4-6-11-29/h4-8,10-13,15-20,22,26,35H,9,14,21,23-24H2,1-3H3,(H,40,43)(H,44,45)/t26-,35?/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 629.76 g/mol, XLogP of 7.59, 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-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).