3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C33H29N3O5 — CID 71074718

IUPAC3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C33H29N3O5/c1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyJXLAMCUTTNKCOO-UHFFFAOYSA-N
MW547.61 g/mol
LogP7.07
Rot. Bonds8

About 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074718) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074718
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C33H29N3O5/c1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyJXLAMCUTTNKCOO-UHFFFAOYSA-N
XLogP7.07
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71099458
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-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157064562
(1S)-1-(4-bromophenyl)ethanamine;1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159597186
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]indole-5-carboxamide
CID 71074810
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-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074987
3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099487
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-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921708
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71075155

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074718) is 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is JXLAMCUTTNKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39).
What are the key properties of 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 547.61 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).