N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide

C18H17ClN2O — CID 113204978

IUPACN-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCc3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C18H17ClN2O/c1-11-3-8-15-12(2)17(21-16(15)9-11)18(22)20-10-13-4-6-14(19)7-5-13/h3-9,21H,10H2,1-2H3,(H,20,22)
InChIKeyKDUYXNGCFGXLRZ-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.37
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide

N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide (PubChem CID 113204978) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide
PubChem CID113204978
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC NameN-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCc3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C18H17ClN2O/c1-11-3-8-15-12(2)17(21-16(15)9-11)18(22)20-10-13-4-6-14(19)7-5-13/h3-9,21H,10H2,1-2H3,(H,20,22)
InChIKeyKDUYXNGCFGXLRZ-UHFFFAOYSA-N
XLogP4.37
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 84578399
3,6-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 113204984
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 113205411
N-[2-(4-fluorophenyl)ethyl]-3,6-dimethyl-1H-indole-2-carboxamide
CID 113204989
6-chloro-N-[(2-fluorophenyl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 113205279
3-methyl-N-[(3-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 113204204
3,6-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-indole-2-carboxamide
CID 113205000
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-indole-2-carboxamide
CID 113205294
6-methoxy-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 113205416
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204704
N-[(4-chlorophenyl)methyl]-2-hydroxy-4-methylbenzamide
CID 25243582

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide (CID 113204978) is N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide is Cc1ccc2c(C)c(C(=O)NCc3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide?
The InChIKey is KDUYXNGCFGXLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-11-3-8-15-12(2)17(21-16(15)9-11)18(22)20-10-13-4-6-14(19)7-5-13/h3-9,21H,10H2,1-2H3,(H,20,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide?
N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide has a molecular weight of 312.80 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 113204978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).