6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C23H27N3OS — CID 135227185

IUPAC6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(NC2CCC3(CC2)CC3)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C23H27N3OS/c1-26-14-19(17-7-12-24-21(17)22(26)27)18-13-16(28-2)3-4-20(18)25-15-5-8-23(9-6-15)10-11-23/h3-4,7,12-15,24-25H,5-6,8-11H2,1-2H3
InChIKeyFDWRGRRJMGTCHR-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.39
Rot. Bonds4

About 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135227185) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID135227185
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(NC2CCC3(CC2)CC3)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C23H27N3OS/c1-26-14-19(17-7-12-24-21(17)22(26)27)18-13-16(28-2)3-4-20(18)25-15-5-8-23(9-6-15)10-11-23/h3-4,7,12-15,24-25H,5-6,8-11H2,1-2H3
InChIKeyFDWRGRRJMGTCHR-UHFFFAOYSA-N
XLogP5.39
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135227185) is 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is CSc1ccc(NC2CCC3(CC2)CC3)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is FDWRGRRJMGTCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-26-14-19(17-7-12-24-21(17)22(26)27)18-13-16(28-2)3-4-20(18)25-15-5-8-23(9-6-15)10-11-23/h3-4,7,12-15,24-25H,5-6,8-11H2,1-2H3.
What are the key properties of 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 393.56 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 6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135227185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).