N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

C33H28ClN3O — CID 71074913

IUPACN-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)NC(C)c3ccccc3Cl)cc12
InChIInChI=1S/C33H28ClN3O/c1-21-23(3)37(20-24-12-14-25(15-13-24)29-10-5-4-8-27(29)19-35)32-17-16-26(18-30(21)32)33(38)36-22(2)28-9-6-7-11-31(28)34/h4-18,22H,20H2,1-3H3,(H,36,38)
InChIKeySZZWFNJQCDEYQY-UHFFFAOYSA-N
MW518.06 g/mol
LogP7.99
Rot. Bonds6

About N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 71074913) has the molecular formula C33H28ClN3O and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
PubChem CID71074913
Molecular FormulaC33H28ClN3O
Molecular Weight518.06 g/mol
Exact Mass517.19
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)NC(C)c3ccccc3Cl)cc12
InChIInChI=1S/C33H28ClN3O/c1-21-23(3)37(20-24-12-14-25(15-13-24)29-10-5-4-8-27(29)19-35)32-17-16-26(18-30(21)32)33(38)36-22(2)28-9-6-7-11-31(28)34/h4-18,22H,20H2,1-3H3,(H,36,38)
InChIKeySZZWFNJQCDEYQY-UHFFFAOYSA-N
XLogP7.99
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 57.99
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

1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]indole-5-carboxamide
CID 71074810
2-[4-[[5-[[(1S)-1-(2-cyanophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71109475
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-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71075155
2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074888
2-[4-[[5-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075013
2,3-dimethyl-N-[(1S)-1-naphthalen-1-ylethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099280
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 159405156
N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099296
tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 78008394

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (CID 71074913) is N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)NC(C)c3ccccc3Cl)cc12.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is SZZWFNJQCDEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O/c1-21-23(3)37(20-24-12-14-25(15-13-24)29-10-5-4-8-27(29)19-35)32-17-16-26(18-30(21)32)33(38)36-22(2)28-9-6-7-11-31(28)34/h4-18,22H,20H2,1-3H3,(H,36,38).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 71074913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).