2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde

C20H13N3O5S — CID 165404809

IUPAC2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1-c1ccnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13N3O5S/c24-13-14-12-15(23(25)26)6-7-17(14)18-8-10-21-20-19(18)9-11-22(20)29(27,28)16-4-2-1-3-5-16/h1-13H
InChIKeyYWGVVUOBSRTNGU-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.66
Rot. Bonds5

About 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde (PubChem CID 165404809) has the molecular formula C20H13N3O5S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde
PubChem CID165404809
Molecular FormulaC20H13N3O5S
Molecular Weight407.41 g/mol
Exact Mass407.06
IUPAC Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1-c1ccnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13N3O5S/c24-13-14-12-15(23(25)26)6-7-17(14)18-8-10-21-20-19(18)9-11-22(20)29(27,28)16-4-2-1-3-5-16/h1-13H
InChIKeyYWGVVUOBSRTNGU-UHFFFAOYSA-N
XLogP3.66
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde (CID 165404809) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1-c1ccnc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde?
The InChIKey is YWGVVUOBSRTNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5S/c24-13-14-12-15(23(25)26)6-7-17(14)18-8-10-21-20-19(18)9-11-22(20)29(27,28)16-4-2-1-3-5-16/h1-13H.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde?
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde has a molecular weight of 407.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde is sourced from PubChem (CID 165404809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).