3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

C24H21BrF2N2O3S — CID 118196783

IUPAC3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1ccc(F)c2c3ncc(Br)cc3n([C@H](c3ccccc3F)C3CCOCC3)c12
InChIInChI=1S/C24H21BrF2N2O3S/c1-33(30,31)20-7-6-18(27)21-22-19(12-15(25)13-28-22)29(24(20)21)23(14-8-10-32-11-9-14)16-4-2-3-5-17(16)26/h2-7,12-14,23H,8-11H2,1H3/t23-/m0/s1
InChIKeyWWLRKFKKACHIBZ-QHCPKHFHSA-N
MW535.41 g/mol
LogP5.65
Rot. Bonds4

About 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (PubChem CID 118196783) has the molecular formula C24H21BrF2N2O3S and a molecular weight of 535.41 g/mol. Its IUPAC name is 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
PubChem CID118196783
Molecular FormulaC24H21BrF2N2O3S
Molecular Weight535.41 g/mol
Exact Mass534.04
IUPAC Name3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1ccc(F)c2c3ncc(Br)cc3n([C@H](c3ccccc3F)C3CCOCC3)c12
InChIInChI=1S/C24H21BrF2N2O3S/c1-33(30,31)20-7-6-18(27)21-22-19(12-15(25)13-28-22)29(24(20)21)23(14-8-10-32-11-9-14)16-4-2-3-5-17(16)26/h2-7,12-14,23H,8-11H2,1H3/t23-/m0/s1
InChIKeyWWLRKFKKACHIBZ-QHCPKHFHSA-N
XLogP5.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-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

Related Compounds

5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138403632
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138403643
7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
CID 134485992
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
13-bromo-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702258
3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole
CID 118196533
5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 163784230
10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 155662234
3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196415
9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 159287022
9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 122659472
methyl 5-bromo-13-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
CID 122687323

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (CID 118196783) is 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is CS(=O)(=O)c1ccc(F)c2c3ncc(Br)cc3n([C@H](c3ccccc3F)C3CCOCC3)c12.
What is the InChIKey of 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is WWLRKFKKACHIBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21BrF2N2O3S/c1-33(30,31)20-7-6-18(27)21-22-19(12-15(25)13-28-22)29(24(20)21)23(14-8-10-32-11-9-14)16-4-2-3-5-17(16)26/h2-7,12-14,23H,8-11H2,1H3/t23-/m0/s1.
What are the key properties of 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 535.41 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 118196783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).