7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole

C24H21ClF2N2O3S — CID 122688348

IUPAC7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1cnc2c3cc(F)c(Cl)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C24H21ClF2N2O3S/c1-33(30,31)15-10-22-23(28-13-15)17-11-20(27)18(25)12-21(17)29(22)24(14-6-8-32-9-7-14)16-4-2-3-5-19(16)26/h2-5,10-14,24H,6-9H2,1H3/t24-/m0/s1
InChIKeyVIJCMJLXOJUIQY-DEOSSOPVSA-N
MW490.96 g/mol
LogP5.54
Rot. Bonds4

About 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole

7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole (PubChem CID 122688348) has the molecular formula C24H21ClF2N2O3S and a molecular weight of 490.96 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
PubChem CID122688348
Molecular FormulaC24H21ClF2N2O3S
Molecular Weight490.96 g/mol
Exact Mass490.09
IUPAC Name7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1cnc2c3cc(F)c(Cl)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C24H21ClF2N2O3S/c1-33(30,31)15-10-22-23(28-13-15)17-11-20(27)18(25)12-21(17)29(22)24(14-6-8-32-9-7-14)16-4-2-3-5-19(16)26/h2-5,10-14,24H,6-9H2,1H3/t24-/m0/s1
InChIKeyVIJCMJLXOJUIQY-DEOSSOPVSA-N
XLogP5.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole (CID 122688348) is 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole is CS(=O)(=O)c1cnc2c3cc(F)c(Cl)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is VIJCMJLXOJUIQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21ClF2N2O3S/c1-33(30,31)15-10-22-23(28-13-15)17-11-20(27)18(25)12-21(17)29(22)24(14-6-8-32-9-7-14)16-4-2-3-5-19(16)26/h2-5,10-14,24H,6-9H2,1H3/t24-/m0/s1.
What are the key properties of 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 490.96 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 122688348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).