1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone

C27H30ClN3O — CID 18545791

About 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone

1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 18545791) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 18545791
• Molecular Formula: C27H30ClN3O
• Molecular Weight: 448.01 g/mol
• Exact Mass: 447.21
• IUPAC Name: 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone
• SMILES: CC(=O)N1CC(CCCCN2CC=C(c3c[nH]c4cc(Cl)ccc34)CC2)c2ccccc21
• InChI: InChI=1S/C27H30ClN3O/c1-19(32)31-18-21(23-7-2-3-8-27(23)31)6-4-5-13-30-14-11-20(12-15-30)25-17-29-26-16-22(28)9-10-24(25)26/h2-3,7-11,16-17,21,29H,4-6,12-15,18H2,1H3
• InChIKey: PZSWVAZWLTZBOP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.01
LogP ≤ 5	6.23
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 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone (CID 18545791) is 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone.

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

The canonical SMILES for 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CC(CCCCN2CC=C(c3c[nH]c4cc(Cl)ccc34)CC2)c2ccccc21.

What is the InChIKey of 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is PZSWVAZWLTZBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O/c1-19(32)31-18-21(23-7-2-3-8-27(23)31)6-4-5-13-30-14-11-20(12-15-30)25-17-29-26-16-22(28)9-10-24(25)26/h2-3,7-11,16-17,21,29H,4-6,12-15,18H2,1H3.

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

1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 448.01 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 18545791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).