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

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Related Compounds

1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridine
CID 18176436
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68755526
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
CID 162025946
N-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-2-methylquinolin-4-amine
CID 102164331
1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine
CID 102164328
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde
CID 86618256
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine
CID 141163503
1-(benzenesulfonyl)-6-(1-methylcyclopropyl)oxypyrrolo[3,2-b]pyridine
CID 172581890
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N-methylmethanamine
CID 59513523
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106

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).