[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate

C31H30FN3O5 — CID 18998819

About [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate

[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate (PubChem CID 18998819) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate.

Molecular Properties

• Compound Name: [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate
• PubChem CID: 18998819
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate
• SMILES: O=C(OCC(CN1CCC(c2noc3cc(F)ccc23)CC1)c1ccccc1)N1CCc2cc3c(cc21)OCO3
• InChI: InChI=1S/C31H30FN3O5/c32-24-6-7-25-27(15-24)40-33-30(25)21-8-11-34(12-9-21)17-23(20-4-2-1-3-5-20)18-37-31(36)35-13-10-22-14-28-29(16-26(22)35)39-19-38-28/h1-7,14-16,21,23H,8-13,17-19H2
• InChIKey: PMUDAJIDIRHSBD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 77.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?

The IUPAC name of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate (CID 18998819) is [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate.

What is the SMILES notation for [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?

The canonical SMILES for [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate is O=C(OCC(CN1CCC(c2noc3cc(F)ccc23)CC1)c1ccccc1)N1CCc2cc3c(cc21)OCO3.

What is the InChIKey of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?

The InChIKey is PMUDAJIDIRHSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c32-24-6-7-25-27(15-24)40-33-30(25)21-8-11-34(12-9-21)17-23(20-4-2-1-3-5-20)18-37-31(36)35-13-10-22-14-28-29(16-26(22)35)39-19-38-28/h1-7,14-16,21,23H,8-13,17-19H2.

What are the key properties of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?

[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate is sourced from PubChem (CID 18998819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).