(4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone

C23H27ClN2O2 — CID 70024462

About (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone

(4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone (PubChem CID 70024462) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone
• PubChem CID: 70024462
• Molecular Formula: C23H27ClN2O2
• Molecular Weight: 398.93 g/mol
• Exact Mass: 398.18
• IUPAC Name: (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone
• SMILES: C=CCN(C)CCCCOc1ccc2c(c1)C(C(=O)c1ccc(Cl)cc1)CN2
• InChI: InChI=1S/C23H27ClN2O2/c1-3-12-26(2)13-4-5-14-28-19-10-11-22-20(15-19)21(16-25-22)23(27)17-6-8-18(24)9-7-17/h3,6-11,15,21,25H,1,4-5,12-14,16H2,2H3
• InChIKey: IWNDOPYOCRJXFE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone (CID 70024462) is (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone is C=CCN(C)CCCCOc1ccc2c(c1)C(C(=O)c1ccc(Cl)cc1)CN2.

What is the InChIKey of (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone?

The InChIKey is IWNDOPYOCRJXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-3-12-26(2)13-4-5-14-28-19-10-11-22-20(15-19)21(16-25-22)23(27)17-6-8-18(24)9-7-17/h3,6-11,15,21,25H,1,4-5,12-14,16H2,2H3.

What are the key properties of (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone?

(4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone has a molecular weight of 398.93 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[5-[4-[methyl(prop-2-enyl)amino]butoxy]-2,3-dihydro-1H-indol-3-yl]methanone is sourced from PubChem (CID 70024462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).