2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide

C23H25Cl2N3O — CID 43005305

About 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 43005305) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 43005305
• Molecular Formula: C23H25Cl2N3O
• Molecular Weight: 430.38 g/mol
• Exact Mass: 429.14
• IUPAC Name: 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
• SMILES: CN(C)c1ccc(C(CNC(=O)C2(C)CC2(Cl)Cl)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C23H25Cl2N3O/c1-22(14-23(22,24)25)21(29)27-12-18(15-8-10-16(11-9-15)28(2)3)19-13-26-20-7-5-4-6-17(19)20/h4-11,13,18,26H,12,14H2,1-3H3,(H,27,29)
• InChIKey: HWXFOWKAPSJQIW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.38
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide (CID 43005305) is 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide is CN(C)c1ccc(C(CNC(=O)C2(C)CC2(Cl)Cl)c2c[nH]c3ccccc23)cc1.

What is the InChIKey of 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?

The InChIKey is HWXFOWKAPSJQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-22(14-23(22,24)25)21(29)27-12-18(15-8-10-16(11-9-15)28(2)3)19-13-26-20-7-5-4-6-17(19)20/h4-11,13,18,26H,12,14H2,1-3H3,(H,27,29).

What are the key properties of 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?

2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 430.38 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 43005305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).