methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

C17H17N3O4S — CID 138558799

IUPACmethyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)[nH]c3cccnc23)cc1
InChIInChI=1S/C17H17N3O4S/c1-18-25(22,23)12-7-5-11(6-8-12)10-13-15-14(4-3-9-19-15)20-16(13)17(21)24-2/h3-9,18,20H,10H2,1-2H3
InChIKeyBETSCIKESTVUQN-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.85
Rot. Bonds5

About methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 138558799) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID138558799
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Namemethyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)[nH]c3cccnc23)cc1
InChIInChI=1S/C17H17N3O4S/c1-18-25(22,23)12-7-5-11(6-8-12)10-13-15-14(4-3-9-19-15)20-16(13)17(21)24-2/h3-9,18,20H,10H2,1-2H3
InChIKeyBETSCIKESTVUQN-UHFFFAOYSA-N
XLogP1.85
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 138558600
dimethyl 4-oxo-1H-1,5-naphthyridine-2,3-dicarboxylate
CID 58929029
3-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 84662505
methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate
CID 135069630
diethyl 4-oxo-1H-1,5-naphthyridine-2,3-dicarboxylate
CID 57068684
methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate
CID 69257130
methyl 4-(1,8-naphthyridin-2-ylmethyl)benzoate
CID 134944004
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
N-(1H-benzimidazol-2-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 78799758
2-[4-(methylsulfamoyl)phenyl]acetamide
CID 118211828
methyl 8-hydroxy-5-sulfanylidene-6H-1,6-naphthyridine-7-carboxylate
CID 142807728
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate (CID 138558799) is methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate is CNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)[nH]c3cccnc23)cc1.
What is the InChIKey of methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is BETSCIKESTVUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-18-25(22,23)12-7-5-11(6-8-12)10-13-15-14(4-3-9-19-15)20-16(13)17(21)24-2/h3-9,18,20H,10H2,1-2H3.
What are the key properties of methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 138558799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).