methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate

C15H12N2O4S — CID 74890518

IUPACmethyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C15H12N2O4S/c1-21-15(18)13-7-8-14-12(16-13)9-10-17(14)22(19,20)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNLMMJABXCWEPMM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.06
Rot. Bonds3

About methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate

methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate (PubChem CID 74890518) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate
PubChem CID74890518
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Namemethyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C15H12N2O4S/c1-21-15(18)13-7-8-14-12(16-13)9-10-17(14)22(19,20)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNLMMJABXCWEPMM-UHFFFAOYSA-N
XLogP2.06
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate 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 methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate (CID 74890518) is methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate is COC(=O)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate?
The InChIKey is NLMMJABXCWEPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-21-15(18)13-7-8-14-12(16-13)9-10-17(14)22(19,20)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate?
methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate is sourced from PubChem (CID 74890518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).