(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride

C28H33Cl3N4O — CID 44534332

About (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 44534332) has the molecular formula C28H33Cl3N4O and a molecular weight of 547.96 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 44534332
• Molecular Formula: C28H33Cl3N4O
• Molecular Weight: 547.96 g/mol
• Exact Mass: 546.17
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cl.O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCN2CCC(c3c[nH]c4cnccc34)CC2)CC1
• InChI: InChI=1S/C28H32Cl2N4O.ClH/c29-25-3-1-21(17-26(25)30)2-4-28(35)34-15-7-20(8-16-34)6-12-33-13-9-22(10-14-33)24-18-32-27-19-31-11-5-23(24)27;/h1-5,11,17-20,22,32H,6-10,12-16H2;1H/b4-2+
• InChIKey: IBWKRKGRVVBLHZ-VEELZWTKSA-N
• XLogP: 6.81
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
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)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride (CID 44534332) is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride is Cl.O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCN2CCC(c3c[nH]c4cnccc34)CC2)CC1.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is IBWKRKGRVVBLHZ-VEELZWTKSA-N. The full InChI is InChI=1S/C28H32Cl2N4O.ClH/c29-25-3-1-21(17-26(25)30)2-4-28(35)34-15-7-20(8-16-34)6-12-33-13-9-22(10-14-33)24-18-32-27-19-31-11-5-23(24)27;/h1-5,11,17-20,22,32H,6-10,12-16H2;1H/b4-2+;.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride?

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 547.96 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 44534332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).