methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate

C30H31N5O3 — CID 155183260

IUPACmethyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(CC3CCOCC3)c3ccccc3)c2c1
InChIInChI=1S/C30H31N5O3/c1-19-29(34(2)33-32-19)23-17-27-28(31-18-23)24-10-9-22(30(36)37-3)16-26(24)35(27)25(21-7-5-4-6-8-21)15-20-11-13-38-14-12-20/h4-10,16-18,20,25H,11-15H2,1-3H3
InChIKeyVNEOXVRNPJYKEY-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.49
Rot. Bonds6

About methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate

methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 155183260) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate
PubChem CID155183260
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Namemethyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(CC3CCOCC3)c3ccccc3)c2c1
InChIInChI=1S/C30H31N5O3/c1-19-29(34(2)33-32-19)23-17-27-28(31-18-23)24-10-9-22(30(36)37-3)16-26(24)35(27)25(21-7-5-4-6-8-21)15-20-11-13-38-14-12-20/h4-10,16-18,20,25H,11-15H2,1-3H3
InChIKeyVNEOXVRNPJYKEY-UHFFFAOYSA-N
XLogP5.49
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-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 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate (CID 155183260) is methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(CC3CCOCC3)c3ccccc3)c2c1.
What is the InChIKey of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is VNEOXVRNPJYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19-29(34(2)33-32-19)23-17-27-28(31-18-23)24-10-9-22(30(36)37-3)16-26(24)35(27)25(21-7-5-4-6-8-21)15-20-11-13-38-14-12-20/h4-10,16-18,20,25H,11-15H2,1-3H3.
What are the key properties of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate?
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 155183260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).