(E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride

C31H39ClF3N3O4 — CID 44535538

About (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride

(E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride (PubChem CID 44535538) has the molecular formula C31H39ClF3N3O4 and a molecular weight of 610.12 g/mol. Its IUPAC name is (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride
• PubChem CID: 44535538
• Molecular Formula: C31H39ClF3N3O4
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.26
• IUPAC Name: (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride
• SMILES: COc1cc2c(cc1OCCN1CCC(N3CCCCC3)CC1)N(C(=O)/C=C/c1ccccc1OC(F)(F)F)CC2.Cl
• InChI: InChI=1S/C31H38F3N3O4.ClH/c1-39-28-21-24-11-18-37(30(38)10-9-23-7-3-4-8-27(23)41-31(32,33)34)26(24)22-29(28)40-20-19-35-16-12-25(13-17-35)36-14-5-2-6-15-36;/h3-4,7-10,21-22,25H,2,5-6,11-20H2,1H3;1H/b10-9+
• InChIKey: HIQFDSOECYNKOE-RRABGKBLSA-N
• XLogP: 5.95
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride?

The IUPAC name of (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride (CID 44535538) is (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride is COc1cc2c(cc1OCCN1CCC(N3CCCCC3)CC1)N(C(=O)/C=C/c1ccccc1OC(F)(F)F)CC2.Cl.

What is the InChIKey of (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride?

The InChIKey is HIQFDSOECYNKOE-RRABGKBLSA-N. The full InChI is InChI=1S/C31H38F3N3O4.ClH/c1-39-28-21-24-11-18-37(30(38)10-9-23-7-3-4-8-27(23)41-31(32,33)34)26(24)22-29(28)40-20-19-35-16-12-25(13-17-35)36-14-5-2-6-15-36;/h3-4,7-10,21-22,25H,2,5-6,11-20H2,1H3;1H/b10-9+;.

What are the key properties of (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride?

(E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride has a molecular weight of 610.12 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-methoxy-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2,3-dihydroindol-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 44535538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).