methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate

C27H25Cl2NO6 — CID 146173905

About methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate

methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate (PubChem CID 146173905) has the molecular formula C27H25Cl2NO6 and a molecular weight of 530.40 g/mol. Its IUPAC name is methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate
• PubChem CID: 146173905
• Molecular Formula: C27H25Cl2NO6
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.11
• IUPAC Name: methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate
• SMILES: COCCOCOc1ccc(Oc2c(C(=O)OC)n(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C27H25Cl2NO6/c1-32-13-14-34-17-35-21-8-10-22(11-9-21)36-26-23-15-20(29)7-12-24(23)30(25(26)27(31)33-2)16-18-3-5-19(28)6-4-18/h3-12,15H,13-14,16-17H2,1-2H3
• InChIKey: PUAXEOPKTFWBHF-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 68.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate?

The IUPAC name of methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate (CID 146173905) is methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate.

What is the SMILES notation for methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate?

The canonical SMILES for methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate is COCCOCOc1ccc(Oc2c(C(=O)OC)n(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)cc1.

What is the InChIKey of methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate?

The InChIKey is PUAXEOPKTFWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO6/c1-32-13-14-34-17-35-21-8-10-22(11-9-21)36-26-23-15-20(29)7-12-24(23)30(25(26)27(31)33-2)16-18-3-5-19(28)6-4-18/h3-12,15H,13-14,16-17H2,1-2H3.

What are the key properties of methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate?

methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate has a molecular weight of 530.40 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-1-[(4-chlorophenyl)methyl]-3-[4-(2-methoxyethoxymethoxy)phenoxy]indole-2-carboxylate is sourced from PubChem (CID 146173905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).