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

C29H28FN5O3 — CID 118196550

IUPACmethyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F
InChIInChI=1S/C29H28FN5O3/c1-17-26(34(2)33-32-17)20-15-23-25(31-16-20)22-10-9-21(29(36)37-3)24(30)28(22)35(23)27(18-7-5-4-6-8-18)19-11-13-38-14-12-19/h4-10,15-16,19,27H,11-14H2,1-3H3
InChIKeyZOCUZYJPLCZSTA-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.24
Rot. Bonds5

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

methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 118196550) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
PubChem CID118196550
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Namemethyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F
InChIInChI=1S/C29H28FN5O3/c1-17-26(34(2)33-32-17)20-15-23-25(31-16-20)22-10-9-21(29(36)37-3)24(30)28(22)35(23)27(18-7-5-4-6-8-18)19-11-13-38-14-12-19/h4-10,15-16,19,27H,11-14H2,1-3H3
InChIKeyZOCUZYJPLCZSTA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate (CID 118196550) is methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F.
What is the InChIKey of methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is ZOCUZYJPLCZSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-17-26(34(2)33-32-17)20-15-23-25(31-16-20)22-10-9-21(29(36)37-3)24(30)28(22)35(23)27(18-7-5-4-6-8-18)19-11-13-38-14-12-19/h4-10,15-16,19,27H,11-14H2,1-3H3.
What are the key properties of methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
methyl 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-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 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 118196550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).