2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C32H27N3O5 — CID 71099337

IUPAC2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1cc2cc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H27N3O5/c1-20-17-26-18-25(31(36)33-21(2)23-11-14-27(15-12-23)35(39)40)13-16-30(26)34(20)19-22-7-9-24(10-8-22)28-5-3-4-6-29(28)32(37)38/h3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38)/t21-/m0/s1
InChIKeyODRGPPWNCGMMTO-NRFANRHFSA-N
MW533.58 g/mol
LogP6.76
Rot. Bonds8

About 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71099337) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71099337
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1cc2cc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H27N3O5/c1-20-17-26-18-25(31(36)33-21(2)23-11-14-27(15-12-23)35(39)40)13-16-30(26)34(20)19-22-7-9-24(10-8-22)28-5-3-4-6-29(28)32(37)38/h3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38)/t21-/m0/s1
InChIKeyODRGPPWNCGMMTO-NRFANRHFSA-N
XLogP6.76
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71099337) is 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1cc2cc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ODRGPPWNCGMMTO-NRFANRHFSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-20-17-26-18-25(31(36)33-21(2)23-11-14-27(15-12-23)35(39)40)13-16-30(26)34(20)19-22-7-9-24(10-8-22)28-5-3-4-6-29(28)32(37)38/h3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38)/t21-/m0/s1.
What are the key properties of 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 533.58 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71099337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).