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

C32H26ClF3N2O — CID 71099293

IUPACN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)cc12
InChIInChI=1S/C32H26ClF3N2O/c1-20-21(2)38(19-22-8-10-24(11-9-22)23-6-4-3-5-7-23)30-15-13-25(16-28(20)30)31(39)37-18-26-12-14-27(33)17-29(26)32(34,35)36/h3-17H,18-19H2,1-2H3,(H,37,39)
InChIKeyWPZBJNHPTHQROD-UHFFFAOYSA-N
MW547.02 g/mol
LogP8.58
Rot. Bonds6

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

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099293) has the molecular formula C32H26ClF3N2O and a molecular weight of 547.02 g/mol. Its IUPAC name is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID71099293
Molecular FormulaC32H26ClF3N2O
Molecular Weight547.02 g/mol
Exact Mass546.17
IUPAC NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)cc12
InChIInChI=1S/C32H26ClF3N2O/c1-20-21(2)38(19-22-8-10-24(11-9-22)23-6-4-3-5-7-23)30-15-13-25(16-28(20)30)31(39)37-18-26-12-14-27(33)17-29(26)32(34,35)36/h3-17H,18-19H2,1-2H3,(H,37,39)
InChIKeyWPZBJNHPTHQROD-UHFFFAOYSA-N
XLogP8.58
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.02
LogP ≤ 58.58
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

2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-chloro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11060982
3-[2-Chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 11604381
1-(4-Benzyl-4-fluoro-piperidin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 44334127
3-(2-Chloro-7-dimethylaminomethyl-naphthalen-1-yl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione
CID 53630890
1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
1-(3-Carbamimidoylbenzyl)-N-(3,5-Dichlorobenzyl)-4-Methyl-1h-Indole-2-Carboxamide
CID 446982
1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 54584078
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11060981
3-(2-Chloro-6-dimethylaminomethyl-naphthalen-1-yl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione
CID 11201611
3-[2-Chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 11561609
1-[(4-Chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indole
CID 16025956
N-Ethyl-1-[(4-fluorophenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 20940223

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099293) is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)cc12.
What is the InChIKey of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is WPZBJNHPTHQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N2O/c1-20-21(2)38(19-22-8-10-24(11-9-22)23-6-4-3-5-7-23)30-15-13-25(16-28(20)30)31(39)37-18-26-12-14-27(33)17-29(26)32(34,35)36/h3-17H,18-19H2,1-2H3,(H,37,39).
What are the key properties of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 547.02 g/mol, XLogP of 8.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).