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

C34H29F3N2O3 — CID 53389239

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C34H29F3N2O3/c1-20-22(3)39(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)33(41)42)31-16-15-26(18-30(20)31)32(40)38-21(2)25-7-6-8-27(17-25)34(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)(H,41,42)/t21-/m0/s1
InChIKeyCZVKLWAQRUDGMY-NRFANRHFSA-N
MW570.61 g/mol
LogP8.18
Rot. Bonds7

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

2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53389239) has the molecular formula C34H29F3N2O3 and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53389239
Molecular FormulaC34H29F3N2O3
Molecular Weight570.61 g/mol
Exact Mass570.21
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C34H29F3N2O3/c1-20-22(3)39(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)33(41)42)31-16-15-26(18-30(20)31)32(40)38-21(2)25-7-6-8-27(17-25)34(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)(H,41,42)/t21-/m0/s1
InChIKeyCZVKLWAQRUDGMY-NRFANRHFSA-N
XLogP8.18
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71112920
2-[4-[[5-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075013
2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109777
2-[4-[[5-[[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53470376
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 78012061
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
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075682
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
2-[4-[[2,3-dimethyl-5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 54579802
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 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53389239) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CZVKLWAQRUDGMY-NRFANRHFSA-N. The full InChI is InChI=1S/C34H29F3N2O3/c1-20-22(3)39(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)33(41)42)31-16-15-26(18-30(20)31)32(40)38-21(2)25-7-6-8-27(17-25)34(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)(H,41,42)/t21-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 570.61 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53389239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).