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

C28H26FN5O3 — CID 118196700

IUPAC3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H26FN5O3/c1-16-25(33(2)32-31-16)19-14-22-24(30-15-19)21-9-8-20(28(35)36)23(29)27(21)34(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,(H,35,36)/t26-/m1/s1
InChIKeyKYONEQXPHPPQHB-AREMUKBSSA-N
MW499.55 g/mol
LogP5.15
Rot. Bonds5

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

3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid (PubChem CID 118196700) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 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-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
PubChem CID118196700
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H26FN5O3/c1-16-25(33(2)32-31-16)19-14-22-24(30-15-19)21-9-8-20(28(35)36)23(29)27(21)34(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,(H,35,36)/t26-/m1/s1
InChIKeyKYONEQXPHPPQHB-AREMUKBSSA-N
XLogP5.15
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-carboxylic acid?
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-carboxylic acid (CID 118196700) is 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is Cc1nnn(C)c1-c1cnc2c3ccc(C(=O)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-carboxylic acid?
The InChIKey is KYONEQXPHPPQHB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-16-25(33(2)32-31-16)19-14-22-24(30-15-19)21-9-8-20(28(35)36)23(29)27(21)34(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,(H,35,36)/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-carboxylic acid?
3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 5.15, 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-carboxylic acid is sourced from PubChem (CID 118196700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).