1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane

C31H28N4O6S2 — CID 161269018

IUPAC1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane
SMILESC1CCOC1.O=Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cccnc21
InChIInChI=1S/C14H10N2O3S.C13H10N2O2S.C4H8O/c17-10-12-9-11-5-4-8-15-14(11)16(12)20(18,19)13-6-2-1-3-7-13;16-18(17,12-6-2-1-3-7-12)15-10-8-11-5-4-9-14-13(11)15;1-2-4-5-3-1/h1-10H;1-10H;1-4H2
InChIKeyVDOIDKVTLNKLAE-UHFFFAOYSA-N
MW616.72 g/mol
LogP5.16
Rot. Bonds5

About 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane

1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane (PubChem CID 161269018) has the molecular formula C31H28N4O6S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane
PubChem CID161269018
Molecular FormulaC31H28N4O6S2
Molecular Weight616.72 g/mol
Exact Mass616.15
IUPAC Name1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane
SMILESC1CCOC1.O=Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cccnc21
InChIInChI=1S/C14H10N2O3S.C13H10N2O2S.C4H8O/c17-10-12-9-11-5-4-8-15-14(11)16(12)20(18,19)13-6-2-1-3-7-13;16-18(17,12-6-2-1-3-7-12)15-10-8-11-5-4-9-14-13(11)15;1-2-4-5-3-1/h1-10H;1-10H;1-4H2
InChIKeyVDOIDKVTLNKLAE-UHFFFAOYSA-N
XLogP5.16
TPSA130.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-phenylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 51003501
4-(Benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione
CID 53317841
N-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 53325328
1-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine-2-carboxaldehyde
CID 56692199
Ethanone, 1-[1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-
CID 67155777
1-(1-benzenesulfonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(tetrahydro-pyran-4-yl)-ethanone
CID 67227740
1-(1-benzenesulfonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methyl-butan-1-one
CID 67227768
1-(1-benzenesulfonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentyl-ethanone
CID 67227873
1-(1-benzenesulfonyl-5-trifluoromethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentyl-ethanone
CID 67229165
2-Fluoro-4-[4-(2-phenylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]sulfonylbenzaldehyde
CID 130455931
4-Fluoro-3-[6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzaldehyde
CID 135278935
Tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 175700421

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane?
The IUPAC name of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane (CID 161269018) is 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane?
The canonical SMILES for 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane is C1CCOC1.O=Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cccnc21.
What is the InChIKey of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane?
The InChIKey is VDOIDKVTLNKLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S.C13H10N2O2S.C4H8O/c17-10-12-9-11-5-4-8-15-14(11)16(12)20(18,19)13-6-2-1-3-7-13;16-18(17,12-6-2-1-3-7-12)15-10-8-11-5-4-9-14-13(11)15;1-2-4-5-3-1/h1-10H;1-10H;1-4H2.
What are the key properties of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane?
1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane has a molecular weight of 616.72 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;oxolane is sourced from PubChem (CID 161269018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).