6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde

C14H13BrN2O3S — CID 123400016

IUPAC6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde
SMILESCC=CC(=CC)S(=O)(=O)n1cc(C=O)c2cnc(Br)cc21
InChIInChI=1S/C14H13BrN2O3S/c1-3-5-11(4-2)21(19,20)17-8-10(9-18)12-7-16-14(15)6-13(12)17/h3-9H,1-2H3
InChIKeyBMVNWPVFEKQIHV-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.27
Rot. Bonds4

About 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde

6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde (PubChem CID 123400016) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde
PubChem CID123400016
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde
SMILESCC=CC(=CC)S(=O)(=O)n1cc(C=O)c2cnc(Br)cc21
InChIInChI=1S/C14H13BrN2O3S/c1-3-5-11(4-2)21(19,20)17-8-10(9-18)12-7-16-14(15)6-13(12)17/h3-9H,1-2H3
InChIKeyBMVNWPVFEKQIHV-UHFFFAOYSA-N
XLogP3.27
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde?
The IUPAC name of 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde (CID 123400016) is 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde?
The canonical SMILES for 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde is CC=CC(=CC)S(=O)(=O)n1cc(C=O)c2cnc(Br)cc21.
What is the InChIKey of 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde?
The InChIKey is BMVNWPVFEKQIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-3-5-11(4-2)21(19,20)17-8-10(9-18)12-7-16-14(15)6-13(12)17/h3-9H,1-2H3.
What are the key properties of 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde?
6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde has a molecular weight of 369.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-hexa-2,4-dien-3-ylsulfonylpyrrolo[3,2-c]pyridine-3-carbaldehyde is sourced from PubChem (CID 123400016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).