2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C27H32N2O5 — CID 91563968

About 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 91563968) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• PubChem CID: 91563968
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• SMILES: CC(C1OCCO1)n1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
• InChI: InChI=1S/C27H32N2O5/c1-19(27-33-16-17-34-27)29-18-23(21-6-2-4-8-24(21)29)20-10-12-28(13-11-20)14-15-32-25-9-5-3-7-22(25)26(30)31/h2-9,18-20,27H,10-17H2,1H3,(H,30,31)
• InChIKey: FXSUFOZFEAVGTP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 73.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 91563968) is 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is CC(C1OCCO1)n1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21.

What is the InChIKey of 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The InChIKey is FXSUFOZFEAVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-19(27-33-16-17-34-27)29-18-23(21-6-2-4-8-24(21)29)20-10-12-28(13-11-20)14-15-32-25-9-5-3-7-22(25)26(30)31/h2-9,18-20,27H,10-17H2,1H3,(H,30,31).

What are the key properties of 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 91563968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).