2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine

C16H16N2O2S — CID 151223265

IUPAC2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCc1ccc2[nH]c(C)c(-c3cccc(S(C)(=O)=O)c3)c2n1
InChIInChI=1S/C16H16N2O2S/c1-10-7-8-14-16(17-10)15(11(2)18-14)12-5-4-6-13(9-12)21(3,19)20/h4-9,18H,1-3H3
InChIKeyNMSURWRBWCGFHX-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.25
Rot. Bonds2

About 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine

2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 151223265) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID151223265
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCc1ccc2[nH]c(C)c(-c3cccc(S(C)(=O)=O)c3)c2n1
InChIInChI=1S/C16H16N2O2S/c1-10-7-8-14-16(17-10)15(11(2)18-14)12-5-4-6-13(9-12)21(3,19)20/h4-9,18H,1-3H3
InChIKeyNMSURWRBWCGFHX-UHFFFAOYSA-N
XLogP3.25
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine (CID 151223265) is 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine is Cc1ccc2[nH]c(C)c(-c3cccc(S(C)(=O)=O)c3)c2n1.
What is the InChIKey of 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is NMSURWRBWCGFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-7-8-14-16(17-10)15(11(2)18-14)12-5-4-6-13(9-12)21(3,19)20/h4-9,18H,1-3H3.
What are the key properties of 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine?
2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 300.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(3-methylsulfonylphenyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 151223265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).