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

C17H16N2O4S — CID 138558600

IUPACmethyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccnc2c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-23-17(20)16-13(15-14(19-16)4-3-9-18-15)10-11-5-7-12(8-6-11)24(2,21)22/h3-9,19H,10H2,1-2H3
InChIKeyUQHZNYFIZJRXQK-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.34
Rot. Bonds4

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

methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 138558600) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID138558600
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccnc2c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-23-17(20)16-13(15-14(19-16)4-3-9-18-15)10-11-5-7-12(8-6-11)24(2,21)22/h3-9,19H,10H2,1-2H3
InChIKeyUQHZNYFIZJRXQK-UHFFFAOYSA-N
XLogP2.34
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate (CID 138558600) is methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate is COC(=O)c1[nH]c2cccnc2c1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is UQHZNYFIZJRXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-23-17(20)16-13(15-14(19-16)4-3-9-18-15)10-11-5-7-12(8-6-11)24(2,21)22/h3-9,19H,10H2,1-2H3.
What are the key properties of methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 138558600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).