6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide

C19H17ClN4O2S — CID 177139968

IUPAC6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide
SMILESCC(NC(=O)c1cc2ccc(Cl)cc2n1C)c1ccc(S(N)=O)c(C#N)c1
InChIInChI=1S/C19H17ClN4O2S/c1-11(12-4-6-18(27(22)26)14(7-12)10-21)23-19(25)17-8-13-3-5-15(20)9-16(13)24(17)2/h3-9,11H,22H2,1-2H3,(H,23,25)
InChIKeyXDRPQOJTEJAVJA-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.18
Rot. Bonds4

About 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide

6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide (PubChem CID 177139968) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide
PubChem CID177139968
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide
SMILESCC(NC(=O)c1cc2ccc(Cl)cc2n1C)c1ccc(S(N)=O)c(C#N)c1
InChIInChI=1S/C19H17ClN4O2S/c1-11(12-4-6-18(27(22)26)14(7-12)10-21)23-19(25)17-8-13-3-5-15(20)9-16(13)24(17)2/h3-9,11H,22H2,1-2H3,(H,23,25)
InChIKeyXDRPQOJTEJAVJA-UHFFFAOYSA-N
XLogP3.18
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide
CID 177140014
6-chloro-1-methyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]indole-2-carboxamide
CID 177140331
6-chloro-N-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-1-methylindole-2-carboxamide
CID 177140177
N-(1-aminopropan-2-yl)-6-chloro-1-methylindole-2-carboxamide
CID 110833586
6-chloro-N-[1-[3-methanimidoyl-4-(methylamino)phenyl]ethyl]-1-methylindole-2-carboxamide
CID 177139948
N-[(S)-(4-carbamoylphenyl)-cyclopropylmethyl]-6-chloro-1-methylindole-2-carboxamide
CID 177140237
N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane
CID 177140289
6-chloro-N-[1-(2-chloro-4-methylsulfonylphenyl)ethyl]-1-methylindole-2-carboxamide
CID 177140120
6-chloro-N-[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-1-methylindole-2-carboxamide
CID 177140163
4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155558291
1,6-dimethyl-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]indole-2-carboxamide
CID 177140188
2-[(6-chloro-1-methylindole-2-carbonyl)amino]acetic acid
CID 110835856

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide?
The IUPAC name of 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide (CID 177139968) is 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide is CC(NC(=O)c1cc2ccc(Cl)cc2n1C)c1ccc(S(N)=O)c(C#N)c1.
What is the InChIKey of 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide?
The InChIKey is XDRPQOJTEJAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-11(12-4-6-18(27(22)26)14(7-12)10-21)23-19(25)17-8-13-3-5-15(20)9-16(13)24(17)2/h3-9,11H,22H2,1-2H3,(H,23,25).
What are the key properties of 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide?
6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 177139968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).