propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C32H36FN3O6 — CID 139713487

About propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 139713487) has the molecular formula C32H36FN3O6 and a molecular weight of 577.65 g/mol. Its IUPAC name is propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 139713487
• Molecular Formula: C32H36FN3O6
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.26
• IUPAC Name: propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: COCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCC(O)CN4CCC(C(=O)c5ccc(F)cc5)CC4)c3c12
• InChI: InChI=1S/C32H36FN3O6/c1-19(2)42-32(39)30-24(18-40-3)28-26(15-34-30)35-25-5-4-6-27(29(25)28)41-17-23(37)16-36-13-11-21(12-14-36)31(38)20-7-9-22(33)10-8-20/h4-10,15,19,21,23,35,37H,11-14,16-18H2,1-3H3
• InChIKey: QURQDHPYEVJXGK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 139713487) is propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCC(O)CN4CCC(C(=O)c5ccc(F)cc5)CC4)c3c12.

What is the InChIKey of propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is QURQDHPYEVJXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O6/c1-19(2)42-32(39)30-24(18-40-3)28-26(15-34-30)35-25-5-4-6-27(29(25)28)41-17-23(37)16-36-13-11-21(12-14-36)31(38)20-7-9-22(33)10-8-20/h4-10,15,19,21,23,35,37H,11-14,16-18H2,1-3H3.

What are the key properties of propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?

propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 577.65 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 139713487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).