5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C30H21F3N2O3 — CID 91484778

IUPAC5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(=O)c1cccc(-c2ccc3c(c2)c(-c2ccncc2)c(C(=O)O)n3Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H21F3N2O3/c1-18(36)21-5-3-6-22(15-21)23-8-9-26-25(16-23)27(20-10-12-34-13-11-20)28(29(37)38)35(26)17-19-4-2-7-24(14-19)30(31,32)33/h2-16H,17H2,1H3,(H,37,38)
InChIKeyPCQSAGHDEPJKKO-UHFFFAOYSA-N
MW514.50 g/mol
LogP7.34
Rot. Bonds6

About 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 91484778) has the molecular formula C30H21F3N2O3 and a molecular weight of 514.50 g/mol. Its IUPAC name is 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID91484778
Molecular FormulaC30H21F3N2O3
Molecular Weight514.50 g/mol
Exact Mass514.15
IUPAC Name5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(=O)c1cccc(-c2ccc3c(c2)c(-c2ccncc2)c(C(=O)O)n3Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H21F3N2O3/c1-18(36)21-5-3-6-22(15-21)23-8-9-26-25(16-23)27(20-10-12-34-13-11-20)28(29(37)38)35(26)17-19-4-2-7-24(14-19)30(31,32)33/h2-16H,17H2,1H3,(H,37,38)
InChIKeyPCQSAGHDEPJKKO-UHFFFAOYSA-N
XLogP7.34
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Carmoxirole
CID 57364
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CID 563822
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CID 53346500
4-[2-Oxo-8-[[1-propan-2-yl-4-(2,3,4-trifluorophenyl)indol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573623
1'-[(3-Methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 57388001
1-Methyl-3-({methyl[4-(propan-2-YL)phenyl]carbamoyl}methyl)-1H-indole-2-carboxylic acid
CID 3423834
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-5-carboxylic acid
CID 6480907
1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid
CID 6489279
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
1-[(3-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10309013
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 91484778) is 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is CC(=O)c1cccc(-c2ccc3c(c2)c(-c2ccncc2)c(C(=O)O)n3Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is PCQSAGHDEPJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N2O3/c1-18(36)21-5-3-6-22(15-21)23-8-9-26-25(16-23)27(20-10-12-34-13-11-20)28(29(37)38)35(26)17-19-4-2-7-24(14-19)30(31,32)33/h2-16H,17H2,1H3,(H,37,38).
What are the key properties of 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 514.50 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 91484778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).