(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C27H30Cl2N4O — CID 44534044

About (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 44534044) has the molecular formula C27H30Cl2N4O and a molecular weight of 497.47 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 44534044
• Molecular Formula: C27H30Cl2N4O
• Molecular Weight: 497.47 g/mol
• Exact Mass: 496.18
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3c[nH]c4ncccc34)CC2)CC1
• InChI: InChI=1S/C27H30Cl2N4O/c28-24-5-3-19(16-25(24)29)4-6-26(34)33-14-7-20(8-15-33)18-32-12-9-21(10-13-32)23-17-31-27-22(23)2-1-11-30-27/h1-6,11,16-17,20-21H,7-10,12-15,18H2,(H,30,31)/b6-4+
• InChIKey: RATLPJTVYUZSHE-GQCTYLIASA-N
• XLogP: 6.00
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	6.00
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-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 44534044) is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3c[nH]c4ncccc34)CC2)CC1.

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

The InChIKey is RATLPJTVYUZSHE-GQCTYLIASA-N. The full InChI is InChI=1S/C27H30Cl2N4O/c28-24-5-3-19(16-25(24)29)4-6-26(34)33-14-7-20(8-15-33)18-32-12-9-21(10-13-32)23-17-31-27-22(23)2-1-11-30-27/h1-6,11,16-17,20-21H,7-10,12-15,18H2,(H,30,31)/b6-4+.

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

(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 497.47 g/mol, XLogP of 6.00, 5 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-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44534044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).