3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole

C25H22BrF3N2O2S — CID 118196533

IUPAC3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1cc(F)c2c3ncc(Br)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C25H22BrF3N2O2S/c1-34(32,33)18-12-19(27)22-20(13-18)31(21-11-17(26)14-30-23(21)22)24(15-5-3-2-4-6-15)16-7-9-25(28,29)10-8-16/h2-6,11-14,16,24H,7-10H2,1H3
InChIKeyIJSBBEQWBSRIGL-UHFFFAOYSA-N
MW551.43 g/mol
LogP6.91
Rot. Bonds4

About 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole

3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 118196533) has the molecular formula C25H22BrF3N2O2S and a molecular weight of 551.43 g/mol. Its IUPAC name is 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID118196533
Molecular FormulaC25H22BrF3N2O2S
Molecular Weight551.43 g/mol
Exact Mass550.05
IUPAC Name3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1cc(F)c2c3ncc(Br)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C25H22BrF3N2O2S/c1-34(32,33)18-12-19(27)22-20(13-18)31(21-11-17(26)14-30-23(21)22)24(15-5-3-2-4-6-15)16-7-9-25(28,29)10-8-16/h2-6,11-14,16,24H,7-10H2,1H3
InChIKeyIJSBBEQWBSRIGL-UHFFFAOYSA-N
XLogP6.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole 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 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole (CID 118196533) is 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole is CS(=O)(=O)c1cc(F)c2c3ncc(Br)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is IJSBBEQWBSRIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N2O2S/c1-34(32,33)18-12-19(27)22-20(13-18)31(21-11-17(26)14-30-23(21)22)24(15-5-3-2-4-6-15)16-7-9-25(28,29)10-8-16/h2-6,11-14,16,24H,7-10H2,1H3.
What are the key properties of 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole?
3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 551.43 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 118196533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).