(E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one

C30H35Cl2N3O2 — CID 70167609

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

(E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 70167609) has the molecular formula C30H35Cl2N3O2 and a molecular weight of 540.54 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 70167609
• Molecular Formula: C30H35Cl2N3O2
• Molecular Weight: 540.54 g/mol
• Exact Mass: 539.21
• IUPAC Name: (E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/N1CCC(CCCN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H35Cl2N3O2/c31-27-5-3-23(18-28(27)32)30(37)11-17-35-13-7-21(8-14-35)2-1-12-34-15-9-22(10-16-34)26-20-33-29-6-4-24(36)19-25(26)29/h3-6,11,17-22,33,36H,1-2,7-10,12-16H2/b17-11+
• InChIKey: RMKQQJQRFINCRF-GZTJUZNOSA-N
• XLogP: 7.25
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	7.25
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-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one (CID 70167609) is (E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/N1CCC(CCCN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is RMKQQJQRFINCRF-GZTJUZNOSA-N. The full InChI is InChI=1S/C30H35Cl2N3O2/c31-27-5-3-23(18-28(27)32)30(37)11-17-35-13-7-21(8-14-35)2-1-12-34-15-9-22(10-16-34)26-20-33-29-6-4-24(36)19-25(26)29/h3-6,11,17-22,33,36H,1-2,7-10,12-16H2/b17-11+.

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

(E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 540.54 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,4-dichlorophenyl)-3-[4-[3-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70167609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).