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

C29H28FN5O3 — CID 118196532

IUPACmethyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3nccc(-c4c(C)nnn4C)c3n(C(c3ccccc3)C3(F)CCOCC3)c2c1
InChIInChI=1S/C29H28FN5O3/c1-18-25(34(2)33-32-18)22-11-14-31-24-21-10-9-20(28(36)37-3)17-23(21)35(26(22)24)27(19-7-5-4-6-8-19)29(30)12-15-38-16-13-29/h4-11,14,17,27H,12-13,15-16H2,1-3H3
InChIKeyGXKBOBLEVRNAQW-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.19
Rot. Bonds5

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

methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 118196532) 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-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate
PubChem CID118196532
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Namemethyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3nccc(-c4c(C)nnn4C)c3n(C(c3ccccc3)C3(F)CCOCC3)c2c1
InChIInChI=1S/C29H28FN5O3/c1-18-25(34(2)33-32-18)22-11-14-31-24-21-10-9-20(28(36)37-3)17-23(21)35(26(22)24)27(19-7-5-4-6-8-19)29(30)12-15-38-16-13-29/h4-11,14,17,27H,12-13,15-16H2,1-3H3
InChIKeyGXKBOBLEVRNAQW-UHFFFAOYSA-N
XLogP5.19
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 ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate (CID 118196532) is methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3nccc(-c4c(C)nnn4C)c3n(C(c3ccccc3)C3(F)CCOCC3)c2c1.
What is the InChIKey of methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is GXKBOBLEVRNAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-18-25(34(2)33-32-18)22-11-14-31-24-21-10-9-20(28(36)37-3)17-23(21)35(26(22)24)27(19-7-5-4-6-8-19)29(30)12-15-38-16-13-29/h4-11,14,17,27H,12-13,15-16H2,1-3H3.
What are the key properties of methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate?
methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 5.19, 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-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 118196532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).