methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate

C35H39FN6O4 — CID 155702263

About methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate

methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 155702263) has the molecular formula C35H39FN6O4 and a molecular weight of 626.73 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate
• PubChem CID: 155702263
• Molecular Formula: C35H39FN6O4
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.30
• IUPAC Name: methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate
• SMILES: COC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(CC3CCN(C(=O)OC(C)(C)C)CC3)c3cccc(F)c3)c2c1
• InChI: InChI=1S/C35H39FN6O4/c1-21-32(40(5)39-38-21)25-19-30-31(37-20-25)27-11-10-24(33(43)45-6)18-29(27)42(30)28(23-8-7-9-26(36)17-23)16-22-12-14-41(15-13-22)34(44)46-35(2,3)4/h7-11,17-20,22,28H,12-16H2,1-6H3
• InChIKey: YUALSQJWGCJMDM-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 104.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate?

The IUPAC name of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate (CID 155702263) is methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate.

What is the SMILES notation for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate?

The canonical SMILES for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(CC3CCN(C(=O)OC(C)(C)C)CC3)c3cccc(F)c3)c2c1.

What is the InChIKey of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate?

The InChIKey is YUALSQJWGCJMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4/c1-21-32(40(5)39-38-21)25-19-30-31(37-20-25)27-11-10-24(33(43)45-6)18-29(27)42(30)28(23-8-7-9-26(36)17-23)16-22-12-14-41(15-13-22)34(44)46-35(2,3)4/h7-11,17-20,22,28H,12-16H2,1-6H3.

What are the key properties of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate?

methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 626.73 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 155702263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).