(2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate

C32H32Cl2N4O3 — CID 143111605

About (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate

(2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate (PubChem CID 143111605) has the molecular formula C32H32Cl2N4O3 and a molecular weight of 591.54 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate
• PubChem CID: 143111605
• Molecular Formula: C32H32Cl2N4O3
• Molecular Weight: 591.54 g/mol
• Exact Mass: 590.19
• IUPAC Name: (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate
• SMILES: CCc1c(C(c2ccc(OCCCn3ccnc3)cc2)N(C)C(=O)OCc2ccccc2Cl)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C32H32Cl2N4O3/c1-3-26-27-19-24(33)11-14-29(27)36-30(26)31(37(2)32(39)41-20-23-7-4-5-8-28(23)34)22-9-12-25(13-10-22)40-18-6-16-38-17-15-35-21-38/h4-5,7-15,17,19,21,31,36H,3,6,16,18,20H2,1-2H3
• InChIKey: GJWSAYZCPCQTDU-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 72.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate (CID 143111605) is (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate is CCc1c(C(c2ccc(OCCCn3ccnc3)cc2)N(C)C(=O)OCc2ccccc2Cl)[nH]c2ccc(Cl)cc12.

What is the InChIKey of (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate?

The InChIKey is GJWSAYZCPCQTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O3/c1-3-26-27-19-24(33)11-14-29(27)36-30(26)31(37(2)32(39)41-20-23-7-4-5-8-28(23)34)22-9-12-25(13-10-22)40-18-6-16-38-17-15-35-21-38/h4-5,7-15,17,19,21,31,36H,3,6,16,18,20H2,1-2H3.

What are the key properties of (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate?

(2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate has a molecular weight of 591.54 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[(5-chloro-3-ethyl-1H-indol-2-yl)-[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 143111605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).