3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid

C20H19N3O4S — CID 91304164

IUPAC3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
SMILESN#Cc1cccc(S(=O)(=O)n2cc(C3CCCC3)c3ncccc32)c1.O=CO
InChIInChI=1S/C19H17N3O2S.CH2O2/c20-12-14-5-3-8-16(11-14)25(23,24)22-13-17(15-6-1-2-7-15)19-18(22)9-4-10-21-19;2-1-3/h3-5,8-11,13,15H,1-2,6-7H2;1H,(H,2,3)
InChIKeyVXNCIPLYIUMGHM-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.50
Rot. Bonds3

About 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid

3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid (PubChem CID 91304164) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid.

Molecular Properties

Compound Name3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
PubChem CID91304164
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
SMILESN#Cc1cccc(S(=O)(=O)n2cc(C3CCCC3)c3ncccc32)c1.O=CO
InChIInChI=1S/C19H17N3O2S.CH2O2/c20-12-14-5-3-8-16(11-14)25(23,24)22-13-17(15-6-1-2-7-15)19-18(22)9-4-10-21-19;2-1-3/h3-5,8-11,13,15H,1-2,6-7H2;1H,(H,2,3)
InChIKeyVXNCIPLYIUMGHM-UHFFFAOYSA-N
XLogP3.50
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-3-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-b]pyridine
CID 44624098
3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 157205200
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-pyrrolidin-3-ylpyrrolo[3,2-b]pyridine
CID 44624928
4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 25191874
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
3-cyano-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922365
formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 158156251
3-cyano-N-quinolin-8-ylbenzenesulfonamide
CID 8823700
2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid
CID 158289704
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
CID 25192878

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
The IUPAC name of 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid (CID 91304164) is 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid.
What is the SMILES notation for 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
The canonical SMILES for 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid is N#Cc1cccc(S(=O)(=O)n2cc(C3CCCC3)c3ncccc32)c1.O=CO.
What is the InChIKey of 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
The InChIKey is VXNCIPLYIUMGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S.CH2O2/c20-12-14-5-3-8-16(11-14)25(23,24)22-13-17(15-6-1-2-7-15)19-18(22)9-4-10-21-19;2-1-3/h3-5,8-11,13,15H,1-2,6-7H2;1H,(H,2,3).
What are the key properties of 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid has a molecular weight of 397.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid is sourced from PubChem (CID 91304164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).