1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C29H33ClFN3O3 — CID 69417880

About 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 69417880) has the molecular formula C29H33ClFN3O3 and a molecular weight of 526.05 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 69417880
• Molecular Formula: C29H33ClFN3O3
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.22
• IUPAC Name: 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)cc(Cl)c1
• InChI: InChI=1S/C29H33ClFN3O3/c30-22-15-21(16-23(31)17-22)27(35)7-12-33-13-8-29(37,9-14-33)28(36)19-34-10-5-20(6-11-34)25-18-32-26-4-2-1-3-24(25)26/h1-4,7,12,15-18,20,28,32,36-37H,5-6,8-11,13-14,19H2
• InChIKey: XDTZBWYXMIKNEC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 79.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 69417880) is 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)cc(Cl)c1.

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

The InChIKey is XDTZBWYXMIKNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O3/c30-22-15-21(16-23(31)17-22)27(35)7-12-33-13-8-29(37,9-14-33)28(36)19-34-10-5-20(6-11-34)25-18-32-26-4-2-1-3-24(25)26/h1-4,7,12,15-18,20,28,32,36-37H,5-6,8-11,13-14,19H2.

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

1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 526.05 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69417880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).