1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C29H34N4O3 — CID 44534136

About 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 44534136) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 44534136
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCC(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1
• InChI: InChI=1S/C29H34N4O3/c34-29(10-7-22-5-8-25(9-6-22)33(35)36)32-19-12-23(13-20-32)11-16-31-17-14-24(15-18-31)27-21-30-28-4-2-1-3-26(27)28/h1-10,21,23-24,30H,11-20H2
• InChIKey: NEEJWLISCLQDPL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 44534136) is 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCC(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1.

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

The InChIKey is NEEJWLISCLQDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-29(10-7-22-5-8-25(9-6-22)33(35)36)32-19-12-23(13-20-32)11-16-31-17-14-24(15-18-31)27-21-30-28-4-2-1-3-26(27)28/h1-10,21,23-24,30H,11-20H2.

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

1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 486.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 44534136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).