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

C28H27F2N5O3S — CID 134485992

IUPAC7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cc2c(cc1F)c1ncc(S(C)(=O)=O)cc1n2C(c1ccccc1F)C1CCOCC1
InChIInChI=1S/C28H27F2N5O3S/c1-16-27(34(2)33-32-16)20-14-24-21(13-23(20)30)26-25(12-18(15-31-26)39(3,36)37)35(24)28(17-8-10-38-11-9-17)19-6-4-5-7-22(19)29/h4-7,12-15,17,28H,8-11H2,1-3H3
InChIKeyGFEURMROBFWOCA-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.99
Rot. Bonds5

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

7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole (PubChem CID 134485992) has the molecular formula C28H27F2N5O3S and a molecular weight of 551.62 g/mol. Its IUPAC name is 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
PubChem CID134485992
Molecular FormulaC28H27F2N5O3S
Molecular Weight551.62 g/mol
Exact Mass551.18
IUPAC Name7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cc2c(cc1F)c1ncc(S(C)(=O)=O)cc1n2C(c1ccccc1F)C1CCOCC1
InChIInChI=1S/C28H27F2N5O3S/c1-16-27(34(2)33-32-16)20-14-24-21(13-23(20)30)26-25(12-18(15-31-26)39(3,36)37)35(24)28(17-8-10-38-11-9-17)19-6-4-5-7-22(19)29/h4-7,12-15,17,28H,8-11H2,1-3H3
InChIKeyGFEURMROBFWOCA-UHFFFAOYSA-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

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Related Compounds

7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide
CID 158280078
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
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
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
1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
CID 154022893
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 134485955
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 134485958
(1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118197017
1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 122686626
3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 118196783

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole (CID 134485992) is 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cc2c(cc1F)c1ncc(S(C)(=O)=O)cc1n2C(c1ccccc1F)C1CCOCC1.
What is the InChIKey of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is GFEURMROBFWOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3S/c1-16-27(34(2)33-32-16)20-14-24-21(13-23(20)30)26-25(12-18(15-31-26)39(3,36)37)35(24)28(17-8-10-38-11-9-17)19-6-4-5-7-22(19)29/h4-7,12-15,17,28H,8-11H2,1-3H3.
What are the key properties of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole?
7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[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 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 134485992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).