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

C20H23N3O3S — CID 90387844

IUPAC3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C20H23N3O3S/c1-23-11-17(15-7-8-21-20(24)19(15)23)16-9-14(12-27(2,25)26)5-6-18(16)22-10-13-3-4-13/h5-9,11,13,22H,3-4,10,12H2,1-2H3,(H,21,24)
InChIKeyOOJMLALSYYURIH-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.90
Rot. Bonds6

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

3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 90387844) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID90387844
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C20H23N3O3S/c1-23-11-17(15-7-8-21-20(24)19(15)23)16-9-14(12-27(2,25)26)5-6-18(16)22-10-13-3-4-13/h5-9,11,13,22H,3-4,10,12H2,1-2H3,(H,21,24)
InChIKeyOOJMLALSYYURIH-UHFFFAOYSA-N
XLogP2.90
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 90387844) is 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(CS(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is OOJMLALSYYURIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-23-11-17(15-7-8-21-20(24)19(15)23)16-9-14(12-27(2,25)26)5-6-18(16)22-10-13-3-4-13/h5-9,11,13,22H,3-4,10,12H2,1-2H3,(H,21,24).
What are the key properties of 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 385.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 90387844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).