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

C29H28FN5O3 — CID 118196534

IUPACmethyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3nccc(-c4c(C)nnn4C)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H28FN5O3/c1-17-26(34(2)33-32-17)23-10-13-31-25-22-9-6-20(29(36)37-3)16-24(22)35(28(23)25)27(19-11-14-38-15-12-19)18-4-7-21(30)8-5-18/h4-10,13,16,19,27H,11-12,14-15H2,1-3H3/t27-/m1/s1
InChIKeyRYXGPMFRPJDUGQ-HHHXNRCGSA-N
MW513.57 g/mol
LogP5.24
Rot. Bonds5

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

methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 118196534) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
PubChem CID118196534
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Namemethyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3nccc(-c4c(C)nnn4C)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H28FN5O3/c1-17-26(34(2)33-32-17)23-10-13-31-25-22-9-6-20(29(36)37-3)16-24(22)35(28(23)25)27(19-11-14-38-15-12-19)18-4-7-21(30)8-5-18/h4-10,13,16,19,27H,11-12,14-15H2,1-3H3/t27-/m1/s1
InChIKeyRYXGPMFRPJDUGQ-HHHXNRCGSA-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 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate (CID 118196534) is methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3nccc(-c4c(C)nnn4C)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is RYXGPMFRPJDUGQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-17-26(34(2)33-32-17)23-10-13-31-25-22-9-6-20(29(36)37-3)16-24(22)35(28(23)25)27(19-11-14-38-15-12-19)18-4-7-21(30)8-5-18/h4-10,13,16,19,27H,11-12,14-15H2,1-3H3/t27-/m1/s1.
What are the key properties of methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate?
methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)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 4-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 118196534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).