5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide

C22H16Cl2N2OS — CID 146173983

IUPAC5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide
SMILESNC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2OS/c23-15-8-6-14(7-9-15)13-26-19-11-10-16(24)12-18(19)21(20(26)22(25)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H2,25,27)
InChIKeyYSLUFWVDWGLTEX-UHFFFAOYSA-N
MW427.36 g/mol
LogP6.25
Rot. Bonds5

About 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide

5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide (PubChem CID 146173983) has the molecular formula C22H16Cl2N2OS and a molecular weight of 427.36 g/mol. Its IUPAC name is 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide
PubChem CID146173983
Molecular FormulaC22H16Cl2N2OS
Molecular Weight427.36 g/mol
Exact Mass426.04
IUPAC Name5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide
SMILESNC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2OS/c23-15-8-6-14(7-9-15)13-26-19-11-10-16(24)12-18(19)21(20(26)22(25)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H2,25,27)
InChIKeyYSLUFWVDWGLTEX-UHFFFAOYSA-N
XLogP6.25
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide?
The IUPAC name of 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide (CID 146173983) is 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide is NC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide?
The InChIKey is YSLUFWVDWGLTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2OS/c23-15-8-6-14(7-9-15)13-26-19-11-10-16(24)12-18(19)21(20(26)22(25)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H2,25,27).
What are the key properties of 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide?
5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide has a molecular weight of 427.36 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide is sourced from PubChem (CID 146173983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).