2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C22H22N2O4S — CID 67228625

IUPAC2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1
InChIInChI=1S/C22H22N2O4S/c1-29(27,28)18-8-6-15(7-9-18)19(10-14-4-2-3-5-14)20-12-16-11-17(22(25)26)13-23-21(16)24-20/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b19-10+
InChIKeySYVXQYROQRUZHH-VXLYETTFSA-N
MW410.50 g/mol
LogP4.29
Rot. Bonds5

About 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 67228625) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID67228625
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1
InChIInChI=1S/C22H22N2O4S/c1-29(27,28)18-8-6-15(7-9-18)19(10-14-4-2-3-5-14)20-12-16-11-17(22(25)26)13-23-21(16)24-20/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b19-10+
InChIKeySYVXQYROQRUZHH-VXLYETTFSA-N
XLogP4.29
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67229120
2-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67228582
2-[(Z)-2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67228581
2-[(Z)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(trifluoromethyl)-1H-imidazole
CID 124667426
2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(trifluoromethyl)-1H-imidazole
CID 71748367
2-[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]phenyl]acetaldehyde
CID 123810534
2-[(Z)-3,3-dimethyl-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 67229174
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
CID 67228595
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine
CID 67229359

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 67228625) is 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(C(=O)O)cnc3[nH]2)cc1.
What is the InChIKey of 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is SYVXQYROQRUZHH-VXLYETTFSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-29(27,28)18-8-6-15(7-9-18)19(10-14-4-2-3-5-14)20-12-16-11-17(22(25)26)13-23-21(16)24-20/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b19-10+.
What are the key properties of 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 67228625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).