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

C19H21N3O3S — CID 90388309

IUPAC3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C19H21N3O3S/c1-22-11-16(14-7-8-20-19(23)18(14)22)15-9-13(26(2,24)25)5-6-17(15)21-10-12-3-4-12/h5-9,11-12,21H,3-4,10H2,1-2H3,(H,20,23)
InChIKeyHDWQJMGEVDTGEP-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.76
Rot. Bonds5

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

3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 90388309) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID90388309
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C19H21N3O3S/c1-22-11-16(14-7-8-20-19(23)18(14)22)15-9-13(26(2,24)25)5-6-17(15)21-10-12-3-4-12/h5-9,11-12,21H,3-4,10H2,1-2H3,(H,20,23)
InChIKeyHDWQJMGEVDTGEP-UHFFFAOYSA-N
XLogP2.76
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.76
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-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 90388309) is 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is HDWQJMGEVDTGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-22-11-16(14-7-8-20-19(23)18(14)22)15-9-13(26(2,24)25)5-6-17(15)21-10-12-3-4-12/h5-9,11-12,21H,3-4,10H2,1-2H3,(H,20,23).
What are the key properties of 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 371.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 90388309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).