4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C26H22BrF3N2O3 — CID 70903619

IUPAC4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1Br)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22BrF3N2O3/c1-15(16-5-7-18(8-6-16)25(34)35)31-24(33)21-4-2-3-17-11-12-32(23(17)21)14-19-9-10-20(13-22(19)27)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,33)(H,34,35)
InChIKeyRGMPYKXUSAPTPK-UHFFFAOYSA-N
MW547.37 g/mol
LogP6.22
Rot. Bonds6

About 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 70903619) has the molecular formula C26H22BrF3N2O3 and a molecular weight of 547.37 g/mol. Its IUPAC name is 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID70903619
Molecular FormulaC26H22BrF3N2O3
Molecular Weight547.37 g/mol
Exact Mass546.08
IUPAC Name4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1Br)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22BrF3N2O3/c1-15(16-5-7-18(8-6-16)25(34)35)31-24(33)21-4-2-3-17-11-12-32(23(17)21)14-19-9-10-20(13-22(19)27)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,33)(H,34,35)
InChIKeyRGMPYKXUSAPTPK-UHFFFAOYSA-N
XLogP6.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.37
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903620
methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate
CID 70896834
N-[1-(4-tert-butylphenyl)ethyl]-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 43886668
4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186324
2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42955470
4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030808
2,3-dichloro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 37354874
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
CID 121383722
2-[7-[(3-methyl-1-phenylbutyl)carbamoyl]-2,3-dihydroindol-1-yl]acetic acid
CID 23017239
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 70903619) is 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1Br)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RGMPYKXUSAPTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O3/c1-15(16-5-7-18(8-6-16)25(34)35)31-24(33)21-4-2-3-17-11-12-32(23(17)21)14-19-9-10-20(13-22(19)27)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 547.37 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70903619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).