4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C22H27N3OS — CID 135226830

IUPAC4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(NC2CCCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C22H27N3OS/c1-25-14-19(17-11-12-23-21(17)22(25)26)18-13-16(27-2)9-10-20(18)24-15-7-5-3-4-6-8-15/h9-15,23-24H,3-8H2,1-2H3
InChIKeyXKFSWUDJBHSVPU-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.39
Rot. Bonds4

About 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135226830) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID135226830
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(NC2CCCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C22H27N3OS/c1-25-14-19(17-11-12-23-21(17)22(25)26)18-13-16(27-2)9-10-20(18)24-15-7-5-3-4-6-8-15/h9-15,23-24H,3-8H2,1-2H3
InChIKeyXKFSWUDJBHSVPU-UHFFFAOYSA-N
XLogP5.39
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(cyclooctylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226805
6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227185
4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227144
4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549468
4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227206
4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227160
4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 158024011
4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549640
4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one
CID 134311224
4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 154969186
4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 145081509
2-bromo-N-cyclohexyl-4-methylsulfanylaniline
CID 135226834

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135226830) is 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CSc1ccc(NC2CCCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XKFSWUDJBHSVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-25-14-19(17-11-12-23-21(17)22(25)26)18-13-16(27-2)9-10-20(18)24-15-7-5-3-4-6-8-15/h9-15,23-24H,3-8H2,1-2H3.
What are the key properties of 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 381.55 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135226830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).