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

C28H28FN5O3S — CID 118201233

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S/c1-17-27(33(2)32-31-17)20-14-25-26(30-16-20)23-9-8-22(38(3,35)36)15-24(23)34(25)28(19-10-12-37-13-11-19)18-4-6-21(29)7-5-18/h4-9,14-16,19,28H,10-13H2,1-3H3/t28-/m1/s1
InChIKeyUJSHFOHIUINCFM-MUUNZHRXSA-N
MW533.63 g/mol
LogP4.85
Rot. Bonds5

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

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 118201233) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID118201233
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S/c1-17-27(33(2)32-31-17)20-14-25-26(30-16-20)23-9-8-22(38(3,35)36)15-24(23)34(25)28(19-10-12-37-13-11-19)18-4-6-21(29)7-5-18/h4-9,14-16,19,28H,10-13H2,1-3H3/t28-/m1/s1
InChIKeyUJSHFOHIUINCFM-MUUNZHRXSA-N
XLogP4.85
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole (CID 118201233) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is UJSHFOHIUINCFM-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-17-27(33(2)32-31-17)20-14-25-26(30-16-20)23-9-8-22(38(3,35)36)15-24(23)34(25)28(19-10-12-37-13-11-19)18-4-6-21(29)7-5-18/h4-9,14-16,19,28H,10-13H2,1-3H3/t28-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 533.63 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 118201233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).