3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one

C25H29ClN2O — CID 11661471

About 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one

3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one (PubChem CID 11661471) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one
• PubChem CID: 11661471
• Molecular Formula: C25H29ClN2O
• Molecular Weight: 408.97 g/mol
• Exact Mass: 408.20
• IUPAC Name: 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one
• SMILES: CCC1(CCCCN2CC=C(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C25H29ClN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,29)
• InChIKey: BEVYRGDFSYRITQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?

The IUPAC name of 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one (CID 11661471) is 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one.

What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?

The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one is CCC1(CCCCN2CC=C(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21.

What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?

The InChIKey is BEVYRGDFSYRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,29).

What are the key properties of 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?

3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one has a molecular weight of 408.97 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one is sourced from PubChem (CID 11661471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).