(E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C28H32ClN3O2 — CID 70167595

About (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 70167595) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 70167595
• Molecular Formula: C28H32ClN3O2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.22
• IUPAC Name: (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/N1CCC(CN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H32ClN3O2/c29-26-4-2-1-3-23(26)28(34)11-16-31-12-7-20(8-13-31)19-32-14-9-21(10-15-32)25-18-30-27-6-5-22(33)17-24(25)27/h1-6,11,16-18,20-21,30,33H,7-10,12-15,19H2/b16-11+
• InChIKey: VOIGKLJTVVBYJG-LFIBNONCSA-N
• XLogP: 5.81
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 70167595) is (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/N1CCC(CN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1)c1ccccc1Cl.

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

The InChIKey is VOIGKLJTVVBYJG-LFIBNONCSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c29-26-4-2-1-3-23(26)28(34)11-16-31-12-7-20(8-13-31)19-32-14-9-21(10-15-32)25-18-30-27-6-5-22(33)17-24(25)27/h1-6,11,16-18,20-21,30,33H,7-10,12-15,19H2/b16-11+.

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

(E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 478.04 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-chlorophenyl)-3-[4-[[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70167595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).