4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one

C26H21FN2O4S — CID 90420216

IUPAC4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(C1=CCC(=O)CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21FN2O4S/c1-33-25-12-9-18(27)15-22(25)21-13-14-28-26-23(21)16-24(17-7-10-19(30)11-8-17)29(26)34(31,32)20-5-3-2-4-6-20/h2-7,9,12-16H,8,10-11H2,1H3
InChIKeyIFLVBFSOTDBSEG-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.22
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one

4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one (PubChem CID 90420216) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one
PubChem CID90420216
Molecular FormulaC26H21FN2O4S
Molecular Weight476.53 g/mol
Exact Mass476.12
IUPAC Name4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(C1=CCC(=O)CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21FN2O4S/c1-33-25-12-9-18(27)15-22(25)21-13-14-28-26-23(21)16-24(17-7-10-19(30)11-8-17)29(26)34(31,32)20-5-3-2-4-6-20/h2-7,9,12-16H,8,10-11H2,1H3
InChIKeyIFLVBFSOTDBSEG-UHFFFAOYSA-N
XLogP5.22
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one (CID 90420216) is 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one is COc1ccc(F)cc1-c1ccnc2c1cc(C1=CCC(=O)CC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?
The InChIKey is IFLVBFSOTDBSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c1-33-25-12-9-18(27)15-22(25)21-13-14-28-26-23(21)16-24(17-7-10-19(30)11-8-17)29(26)34(31,32)20-5-3-2-4-6-20/h2-7,9,12-16H,8,10-11H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one?
4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one has a molecular weight of 476.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 90420216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).