3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C28H28FN5O3S — CID 118196297

IUPAC3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S/c1-17-26(33(2)32-31-17)20-15-22-25(30-16-20)24-21(29)9-10-23(38(3,35)36)28(24)34(22)27(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-16,19,27H,11-14H2,1-3H3/t27-/m1/s1
InChIKeyPEFBBFRPHUTZEM-HHHXNRCGSA-N
MW533.63 g/mol
LogP4.85
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196297) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196297
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S/c1-17-26(33(2)32-31-17)20-15-22-25(30-16-20)24-21(29)9-10-23(38(3,35)36)28(24)34(22)27(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-16,19,27H,11-14H2,1-3H3/t27-/m1/s1
InChIKeyPEFBBFRPHUTZEM-HHHXNRCGSA-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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Related Compounds

5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196609
7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 153697662
US9725449, Example 289
CID 122686389
US9725449, Example 52
CID 122686553
US9725449, Example 29
CID 122686590
US9725449, Example 50
CID 122686829
US10683290, Example 28
CID 122688390
US9725449, Example 277
CID 122694904
US10683290, Example 25
CID 134485952
US10174024, Example 33
CID 138374949
US10174024, Example 34
CID 138374950
US10174024, Example 35
CID 138374951

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196297) is 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is PEFBBFRPHUTZEM-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-17-26(33(2)32-31-17)20-15-22-25(30-16-20)24-21(29)9-10-23(38(3,35)36)28(24)34(22)27(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-16,19,27H,11-14H2,1-3H3/t27-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[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)-9-fluoro-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).