3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one

C29H32BrF2N3O2 — CID 76839744

About 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one

3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 76839744) has the molecular formula C29H32BrF2N3O2 and a molecular weight of 572.49 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 76839744
• Molecular Formula: C29H32BrF2N3O2
• Molecular Weight: 572.49 g/mol
• Exact Mass: 571.16
• IUPAC Name: 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(F)c(Br)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1
• InChI: InChI=1S/C29H32BrF2N3O2/c30-25-15-19(1-4-26(25)32)2-6-29(37)35-13-9-21(10-14-35)28(18-36)34-11-7-20(8-12-34)24-17-33-27-5-3-22(31)16-23(24)27/h1-6,15-17,20-21,28,33,36H,7-14,18H2
• InChIKey: PJXIUMGNBUQBGX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one (CID 76839744) is 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(F)c(Br)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1.

What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PJXIUMGNBUQBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrF2N3O2/c30-25-15-19(1-4-26(25)32)2-6-29(37)35-13-9-21(10-14-35)28(18-36)34-11-7-20(8-12-34)24-17-33-27-5-3-22(31)16-23(24)27/h1-6,15-17,20-21,28,33,36H,7-14,18H2.

What are the key properties of 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?

3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 572.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76839744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).