(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C30H34F3N3O2 — CID 11606147

About (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 11606147) has the molecular formula C30H34F3N3O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 11606147
• Molecular Formula: C30H34F3N3O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
• InChI: InChI=1S/C30H34F3N3O2/c31-30(32,33)24-5-3-4-21(18-24)8-9-29(38)36-16-12-23(13-17-36)28(20-37)35-14-10-22(11-15-35)26-19-34-27-7-2-1-6-25(26)27/h1-9,18-19,22-23,28,34,37H,10-17,20H2/b9-8+
• InChIKey: DPNVSUWPCQJXKN-CMDGGOBGSA-N
• XLogP: 5.68
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	5.68
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 (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 11606147) is (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.

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

The InChIKey is DPNVSUWPCQJXKN-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H34F3N3O2/c31-30(32,33)24-5-3-4-21(18-24)8-9-29(38)36-16-12-23(13-17-36)28(20-37)35-14-10-22(11-15-35)26-19-34-27-7-2-1-6-25(26)27/h1-9,18-19,22-23,28,34,37H,10-17,20H2/b9-8+.

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

(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 525.62 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11606147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).