2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide

C34H31F3N2O — CID 71112920

IUPAC2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
SMILESCc1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C34H31F3N2O/c1-21-8-5-6-11-30(21)26-14-12-25(13-15-26)20-39-24(4)22(2)31-19-28(16-17-32(31)39)33(40)38-23(3)27-9-7-10-29(18-27)34(35,36)37/h5-19,23H,20H2,1-4H3,(H,38,40)/t23-/m0/s1
InChIKeyUBDAEJYSEHLVFY-QHCPKHFHSA-N
MW540.63 g/mol
LogP8.79
Rot. Bonds6

About 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide

2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide (PubChem CID 71112920) has the molecular formula C34H31F3N2O and a molecular weight of 540.63 g/mol. Its IUPAC name is 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
PubChem CID71112920
Molecular FormulaC34H31F3N2O
Molecular Weight540.63 g/mol
Exact Mass540.24
IUPAC Name2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
SMILESCc1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C34H31F3N2O/c1-21-8-5-6-11-30(21)26-14-12-25(13-15-26)20-39-24(4)22(2)31-19-28(16-17-32(31)39)33(40)38-23(3)27-9-7-10-29(18-27)34(35,36)37/h5-19,23H,20H2,1-4H3,(H,38,40)/t23-/m0/s1
InChIKeyUBDAEJYSEHLVFY-QHCPKHFHSA-N
XLogP8.79
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 78012061
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 78012100
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71075155
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
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-chloro-5-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075013
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074987
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 91819669
carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 159377859
carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 160630529

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The IUPAC name of 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide (CID 71112920) is 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide.
What is the SMILES notation for 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The canonical SMILES for 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide is Cc1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(F)(F)F)c4)ccc32)cc1.
What is the InChIKey of 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The InChIKey is UBDAEJYSEHLVFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H31F3N2O/c1-21-8-5-6-11-30(21)26-14-12-25(13-15-26)20-39-24(4)22(2)31-19-28(16-17-32(31)39)33(40)38-23(3)27-9-7-10-29(18-27)34(35,36)37/h5-19,23H,20H2,1-4H3,(H,38,40)/t23-/m0/s1.
What are the key properties of 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide is sourced from PubChem (CID 71112920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).