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

C20H23N3OS — CID 135227160

IUPAC4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCSc1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C20H23N3OS/c1-3-25-14-6-7-18(22-11-13-4-5-13)16(10-14)17-12-23(2)20(24)19-15(17)8-9-21-19/h6-10,12-13,21-22H,3-5,11H2,1-2H3
InChIKeyOVKFHUPPHABXCL-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.47
Rot. Bonds6

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

4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135227160) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID135227160
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCSc1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C20H23N3OS/c1-3-25-14-6-7-18(22-11-13-4-5-13)16(10-14)17-12-23(2)20(24)19-15(17)8-9-21-19/h6-10,12-13,21-22H,3-5,11H2,1-2H3
InChIKeyOVKFHUPPHABXCL-UHFFFAOYSA-N
XLogP4.47
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135227160) is 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CCSc1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is OVKFHUPPHABXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-3-25-14-6-7-18(22-11-13-4-5-13)16(10-14)17-12-23(2)20(24)19-15(17)8-9-21-19/h6-10,12-13,21-22H,3-5,11H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 353.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135227160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).