3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C28H27F2N5O3S — CID 118196295

IUPAC3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cc(F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F2N5O3S/c1-16-26(34(2)33-32-16)19-13-21-25(31-15-19)23-22(39(3,36)37)14-20(29)24(30)28(23)35(21)27(17-7-5-4-6-8-17)18-9-11-38-12-10-18/h4-8,13-15,18,27H,9-12H2,1-3H3/t27-/m1/s1
InChIKeyRKLPDKAKJSIPBX-HHHXNRCGSA-N
MW551.62 g/mol
LogP4.99
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196295) has the molecular formula C28H27F2N5O3S and a molecular weight of 551.62 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196295
Molecular FormulaC28H27F2N5O3S
Molecular Weight551.62 g/mol
Exact Mass551.18
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cc(F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F2N5O3S/c1-16-26(34(2)33-32-16)19-13-21-25(31-15-19)23-22(39(3,36)37)14-20(29)24(30)28(23)35(21)27(17-7-5-4-6-8-17)18-9-11-38-12-10-18/h4-8,13-15,18,27H,9-12H2,1-3H3/t27-/m1/s1
InChIKeyRKLPDKAKJSIPBX-HHHXNRCGSA-N
XLogP4.99
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole with MolForge

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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 29
CID 122686590
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
US10174024, Example 40
CID 138374953
US10174024, Example 51
CID 138374957

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196295) is 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-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)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cc(F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is RKLPDKAKJSIPBX-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27F2N5O3S/c1-16-26(34(2)33-32-16)19-13-21-25(31-15-19)23-22(39(3,36)37)14-20(29)24(30)28(23)35(21)27(17-7-5-4-6-8-17)18-9-11-38-12-10-18/h4-8,13-15,18,27H,9-12H2,1-3H3/t27-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 551.62 g/mol, XLogP of 4.99, 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)-6,7-difluoro-9-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).