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

C28H28FN5O2 — CID 118196553

IUPAC[3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol
SMILESCc1nnn(C)c1-c1cnc2c3c(F)ccc(CO)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O2/c1-17-26(33(2)32-31-17)21-14-23-25(30-15-21)24-22(29)9-8-20(16-35)28(24)34(23)27(18-6-4-3-5-7-18)19-10-12-36-13-11-19/h3-9,14-15,19,27,35H,10-13,16H2,1-2H3/t27-/m1/s1
InChIKeySVIHRYWOFPYJRD-HHHXNRCGSA-N
MW485.56 g/mol
LogP4.94
Rot. Bonds5

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

[3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol (PubChem CID 118196553) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol.

Molecular Properties

Compound Name[3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol
PubChem CID118196553
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name[3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol
SMILESCc1nnn(C)c1-c1cnc2c3c(F)ccc(CO)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O2/c1-17-26(33(2)32-31-17)21-14-23-25(30-15-21)24-22(29)9-8-20(16-35)28(24)34(23)27(18-6-4-3-5-7-18)19-10-12-36-13-11-19/h3-9,14-15,19,27,35H,10-13,16H2,1-2H3/t27-/m1/s1
InChIKeySVIHRYWOFPYJRD-HHHXNRCGSA-N
XLogP4.94
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol?
The IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol (CID 118196553) is [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol.
What is the SMILES notation for [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol?
The canonical SMILES for [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol is Cc1nnn(C)c1-c1cnc2c3c(F)ccc(CO)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol?
The InChIKey is SVIHRYWOFPYJRD-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-17-26(33(2)32-31-17)21-14-23-25(30-15-21)24-22(29)9-8-20(16-35)28(24)34(23)27(18-6-4-3-5-7-18)19-10-12-36-13-11-19/h3-9,14-15,19,27,35H,10-13,16H2,1-2H3/t27-/m1/s1.
What are the key properties of [3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol?
[3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol has a molecular weight of 485.56 g/mol, XLogP of 4.94, 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)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-6-yl]methanol is sourced from PubChem (CID 118196553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).