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

C34H28F3N3O — CID 71075155

IUPAC1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C34H28F3N3O/c1-21-23(3)40(20-24-8-10-26(11-9-24)30-7-5-4-6-28(30)19-38)32-17-14-27(18-31(21)32)33(41)39-22(2)25-12-15-29(16-13-25)34(35,36)37/h4-18,22H,20H2,1-3H3,(H,39,41)
InChIKeyAAOSGWOPAVRNPL-UHFFFAOYSA-N
MW551.61 g/mol
LogP8.35
Rot. Bonds6

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

1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide (PubChem CID 71075155) has the molecular formula C34H28F3N3O and a molecular weight of 551.61 g/mol. Its IUPAC name is 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
PubChem CID71075155
Molecular FormulaC34H28F3N3O
Molecular Weight551.61 g/mol
Exact Mass551.22
IUPAC Name1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C34H28F3N3O/c1-21-23(3)40(20-24-8-10-26(11-9-24)30-7-5-4-6-28(30)19-38)32-17-14-27(18-31(21)32)33(41)39-22(2)25-12-15-29(16-13-25)34(35,36)37/h4-18,22H,20H2,1-3H3,(H,39,41)
InChIKeyAAOSGWOPAVRNPL-UHFFFAOYSA-N
XLogP8.35
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074987
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]indole-5-carboxamide
CID 71074810
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 78012061
N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074913
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71112920
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
2-[4-[[5-[[(1S)-1-(2-cyanophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71109475
2-[4-[[5-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075013
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 91819669
2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109777

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide (CID 71075155) is 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide.
What is the SMILES notation for 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The canonical SMILES for 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The InChIKey is AAOSGWOPAVRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O/c1-21-23(3)40(20-24-8-10-26(11-9-24)30-7-5-4-6-28(30)19-38)32-17-14-27(18-31(21)32)33(41)39-22(2)25-12-15-29(16-13-25)34(35,36)37/h4-18,22H,20H2,1-3H3,(H,39,41).
What are the key properties of 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide is sourced from PubChem (CID 71075155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).