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

C29H27F2N5O3 — CID 118196441

IUPACmethyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3cc(F)ccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H27F2N5O3/c1-16-27(35(2)34-33-16)19-13-25-26(32-15-19)21-6-4-18(29(37)38-3)12-24(21)36(25)28(17-8-10-39-11-9-17)22-14-20(30)5-7-23(22)31/h4-7,12-15,17,28H,8-11H2,1-3H3
InChIKeyWFXFHZORFGXCJC-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.37
Rot. Bonds5

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

methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate (PubChem CID 118196441) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate
PubChem CID118196441
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC Namemethyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3cc(F)ccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H27F2N5O3/c1-16-27(35(2)34-33-16)19-13-25-26(32-15-19)21-6-4-18(29(37)38-3)12-24(21)36(25)28(17-8-10-39-11-9-17)22-14-20(30)5-7-23(22)31/h4-7,12-15,17,28H,8-11H2,1-3H3
InChIKeyWFXFHZORFGXCJC-UHFFFAOYSA-N
XLogP5.37
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate (CID 118196441) is methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3cc(F)ccc3F)C3CCOCC3)c2c1.
What is the InChIKey of methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is WFXFHZORFGXCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-16-27(35(2)34-33-16)19-13-25-26(32-15-19)21-6-4-18(29(37)38-3)12-24(21)36(25)28(17-8-10-39-11-9-17)22-14-20(30)5-7-23(22)31/h4-7,12-15,17,28H,8-11H2,1-3H3.
What are the key properties of methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate?
methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 531.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 118196441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).