4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

C30H28ClF3N2O3 — CID 123490251

IUPAC4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(C3=CC=C(Cl)CC3)cc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C30H28ClF3N2O3/c31-22-13-10-18(11-14-22)26-17-20-8-4-5-9-25(20)36(26)27(19-6-2-1-3-7-19)28(37)35-24-15-12-21(29(38)39)16-23(24)30(32,33)34/h4-5,8-10,12-13,15-17,19,27H,1-3,6-7,11,14H2,(H,35,37)(H,38,39)
InChIKeyUUUXKKJSODMYOA-UHFFFAOYSA-N
MW557.01 g/mol
LogP8.42
Rot. Bonds6

About 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 123490251) has the molecular formula C30H28ClF3N2O3 and a molecular weight of 557.01 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
PubChem CID123490251
Molecular FormulaC30H28ClF3N2O3
Molecular Weight557.01 g/mol
Exact Mass556.17
IUPAC Name4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(C3=CC=C(Cl)CC3)cc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C30H28ClF3N2O3/c31-22-13-10-18(11-14-22)26-17-20-8-4-5-9-25(20)36(26)27(19-6-2-1-3-7-19)28(37)35-24-15-12-21(29(38)39)16-23(24)30(32,33)34/h4-5,8-10,12-13,15-17,19,27H,1-3,6-7,11,14H2,(H,35,37)(H,38,39)
InChIKeyUUUXKKJSODMYOA-UHFFFAOYSA-N
XLogP8.42
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Methylbenzoic Acid
CID 49837867
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one
CID 155552793
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-5-carboxylic acid
CID 6480907
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
4-{[5-(3,3-Dimethyl-butyrylamino)-1-(2-fluoro-benzyl)-1H-indole-2-carbonyl]-amino}-benzoic acid
CID 22144657

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (CID 123490251) is 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(C3=CC=C(Cl)CC3)cc3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is UUUXKKJSODMYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N2O3/c31-22-13-10-18(11-14-22)26-17-20-8-4-5-9-25(20)36(26)27(19-6-2-1-3-7-19)28(37)35-24-15-12-21(29(38)39)16-23(24)30(32,33)34/h4-5,8-10,12-13,15-17,19,27H,1-3,6-7,11,14H2,(H,35,37)(H,38,39).
What are the key properties of 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 557.01 g/mol, XLogP of 8.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 123490251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).