2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide

C23H19ClN2OS — CID 5152634

IUPAC2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide
SMILESCn1c(SCc2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C23H19ClN2OS/c1-26-20-10-6-5-9-19(20)21(22(27)25-18-13-11-17(24)12-14-18)23(26)28-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,27)
InChIKeyJVMKGOPAHUUFBP-UHFFFAOYSA-N
MW406.94 g/mol
LogP6.38
Rot. Bonds5

About 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide

2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide (PubChem CID 5152634) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide
PubChem CID5152634
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide
SMILESCn1c(SCc2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C23H19ClN2OS/c1-26-20-10-6-5-9-19(20)21(22(27)25-18-13-11-17(24)12-14-18)23(26)28-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,27)
InChIKeyJVMKGOPAHUUFBP-UHFFFAOYSA-N
XLogP6.38
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-methylindole-3-carboxamide
CID 4309234
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
2-chloro-N-(4-methoxyphenyl)-1-methylindole-3-carboxamide
CID 1477196
4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate
CID 134117203
N-(4-chlorophenyl)-2-(9-methylcarbazol-2-yl)sulfanylacetamide
CID 165018533
2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide
CID 5328608
5-bromo-2-[[5-bromo-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide
CID 5328599
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
N-(4-ethylphenyl)-1,3-dimethylindole-2-carboxamide
CID 113204429
6-chloro-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717880
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
CID 46249565

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide (CID 5152634) is 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide is Cn1c(SCc2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide?
The InChIKey is JVMKGOPAHUUFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-26-20-10-6-5-9-19(20)21(22(27)25-18-13-11-17(24)12-14-18)23(26)28-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,27).
What are the key properties of 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide?
2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide is sourced from PubChem (CID 5152634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).