2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine

C20H22N2O2S — CID 67229174

IUPAC2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)/C=C(/c1ccc(S(C)(=O)=O)cc1)c1cc2cccnc2[nH]1
InChIInChI=1S/C20H22N2O2S/c1-20(2,3)13-17(14-7-9-16(10-8-14)25(4,23)24)18-12-15-6-5-11-21-19(15)22-18/h5-13H,1-4H3,(H,21,22)/b17-13-
InChIKeyOOGPPQNOJOAKOJ-LGMDPLHJSA-N
MW354.48 g/mol
LogP4.44
Rot. Bonds3

About 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine

2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 67229174) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID67229174
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)/C=C(/c1ccc(S(C)(=O)=O)cc1)c1cc2cccnc2[nH]1
InChIInChI=1S/C20H22N2O2S/c1-20(2,3)13-17(14-7-9-16(10-8-14)25(4,23)24)18-12-15-6-5-11-21-19(15)22-18/h5-13H,1-4H3,(H,21,22)/b17-13-
InChIKeyOOGPPQNOJOAKOJ-LGMDPLHJSA-N
XLogP4.44
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine (CID 67229174) is 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)/C=C(/c1ccc(S(C)(=O)=O)cc1)c1cc2cccnc2[nH]1.
What is the InChIKey of 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OOGPPQNOJOAKOJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-20(2,3)13-17(14-7-9-16(10-8-14)25(4,23)24)18-12-15-6-5-11-21-19(15)22-18/h5-13H,1-4H3,(H,21,22)/b17-13-.
What are the key properties of 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 354.48 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67229174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).