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

C32H27N3O5 — CID 52921708

IUPAC2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C32H27N3O5/c1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40/h3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38)/t21-/m0/s1
InChIKeyPSTYPSMLZZXBHH-NRFANRHFSA-N
MW533.58 g/mol
LogP6.76
Rot. Bonds8

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

2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 52921708) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID52921708
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C32H27N3O5/c1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40/h3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38)/t21-/m0/s1
InChIKeyPSTYPSMLZZXBHH-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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Related Compounds

3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099487
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157126623
3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid
CID 126554107
2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
CID 144948716
2-[4-[[5-[[(1S)-1-(2-cyanophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71109475
3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074718
2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 78011156
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(5-propan-2-yl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109389
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
CID 160692287
1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid
CID 126554096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 52921708) is 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PSTYPSMLZZXBHH-NRFANRHFSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40/h3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38)/t21-/m0/s1.
What are the key properties of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-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-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 52921708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).