1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone

C15H14N2O3S — CID 121191228

IUPAC1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2Cc3cccnc3C2)c1
InChIInChI=1S/C15H14N2O3S/c1-11(18)12-4-2-6-14(8-12)21(19,20)17-9-13-5-3-7-16-15(13)10-17/h2-8H,9-10H2,1H3
InChIKeyFBVHIHOJIGVIQT-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.99
Rot. Bonds3

About 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone

1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone (PubChem CID 121191228) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone
PubChem CID121191228
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2Cc3cccnc3C2)c1
InChIInChI=1S/C15H14N2O3S/c1-11(18)12-4-2-6-14(8-12)21(19,20)17-9-13-5-3-7-16-15(13)10-17/h2-8H,9-10H2,1H3
InChIKeyFBVHIHOJIGVIQT-UHFFFAOYSA-N
XLogP1.99
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide
CID 121191276
6-(4-methoxy-3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 121191232
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
1-(3-acetylphenyl)sulfonyl-N-quinolin-8-ylpiperidine-4-carboxamide
CID 26123306
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
CID 110726151
[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]-morpholin-4-ylmethanone
CID 167855801
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone (CID 121191228) is 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2Cc3cccnc3C2)c1.
What is the InChIKey of 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone?
The InChIKey is FBVHIHOJIGVIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-11(18)12-4-2-6-14(8-12)21(19,20)17-9-13-5-3-7-16-15(13)10-17/h2-8H,9-10H2,1H3.
What are the key properties of 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone?
1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone has a molecular weight of 302.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 121191228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).