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

C28H27FN6O2 — CID 118201211

IUPAC3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(N)=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27FN6O2/c1-16-25(34(2)33-32-16)19-14-22-24(31-15-19)21-9-8-20(28(30)36)23(29)27(21)35(22)26(17-6-4-3-5-7-17)18-10-12-37-13-11-18/h3-9,14-15,18,26H,10-13H2,1-2H3,(H2,30,36)/t26-/m1/s1
InChIKeyCNXAOUKDIGIYIX-AREMUKBSSA-N
MW498.56 g/mol
LogP4.55
Rot. Bonds5

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

3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide (PubChem CID 118201211) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide
PubChem CID118201211
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(N)=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27FN6O2/c1-16-25(34(2)33-32-16)19-14-22-24(31-15-19)21-9-8-20(28(30)36)23(29)27(21)35(22)26(17-6-4-3-5-7-17)18-10-12-37-13-11-18/h3-9,14-15,18,26H,10-13H2,1-2H3,(H2,30,36)/t26-/m1/s1
InChIKeyCNXAOUKDIGIYIX-AREMUKBSSA-N
XLogP4.55
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide (CID 118201211) is 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide is Cc1nnn(C)c1-c1cnc2c3ccc(C(N)=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?
The InChIKey is CNXAOUKDIGIYIX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-16-25(34(2)33-32-16)19-14-22-24(31-15-19)21-9-8-20(28(30)36)23(29)27(21)35(22)26(17-6-4-3-5-7-17)18-10-12-37-13-11-18/h3-9,14-15,18,26H,10-13H2,1-2H3,(H2,30,36)/t26-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?
3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide is sourced from PubChem (CID 118201211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).