methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate

C29H28FN5O3 — CID 122688435

IUPACmethyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c3ccc(-c4c(C)nnn4C)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H28FN5O3/c1-17-27(34(2)33-32-17)20-6-9-23-24(14-20)35(25-15-21(29(36)37-3)16-31-26(23)25)28(19-10-12-38-13-11-19)18-4-7-22(30)8-5-18/h4-9,14-16,19,28H,10-13H2,1-3H3
InChIKeyVGDDROJEFRWGBZ-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.24
Rot. Bonds5

About methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate

methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate (PubChem CID 122688435) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
PubChem CID122688435
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Namemethyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c3ccc(-c4c(C)nnn4C)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H28FN5O3/c1-17-27(34(2)33-32-17)20-6-9-23-24(14-20)35(25-15-21(29(36)37-3)16-31-26(23)25)28(19-10-12-38-13-11-19)18-4-7-22(30)8-5-18/h4-9,14-16,19,28H,10-13H2,1-3H3
InChIKeyVGDDROJEFRWGBZ-UHFFFAOYSA-N
XLogP5.24
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate 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 methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?
The IUPAC name of methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate (CID 122688435) is methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate.
What is the SMILES notation for methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?
The canonical SMILES for methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate is COC(=O)c1cnc2c3ccc(-c4c(C)nnn4C)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?
The InChIKey is VGDDROJEFRWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-17-27(34(2)33-32-17)20-6-9-23-24(14-20)35(25-15-21(29(36)37-3)16-31-26(23)25)28(19-10-12-38-13-11-19)18-4-7-22(30)8-5-18/h4-9,14-16,19,28H,10-13H2,1-3H3.
What are the key properties of methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?
methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate is sourced from PubChem (CID 122688435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).