3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

C42H44ClN3O5 — CID 177378800

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 177378800) has the molecular formula C42H44ClN3O5 and a molecular weight of 706.28 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
• PubChem CID: 177378800
• Molecular Formula: C42H44ClN3O5
• Molecular Weight: 706.28 g/mol
• Exact Mass: 705.30
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
• SMILES: COc1ccc2c(ccn2Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c1
• InChI: InChI=1S/C42H44ClN3O5/c1-28-24-33(25-29(2)39(28)43)51-21-7-12-37-36-11-6-10-35(40(36)46(41(37)42(47)48)18-17-44-19-22-50-23-20-44)34-9-5-4-8-31(34)27-45-16-15-30-26-32(49-3)13-14-38(30)45/h4-6,8-11,13-16,24-26H,7,12,17-23,27H2,1-3H3,(H,47,48)
• InChIKey: CQWZKCYTJREQLW-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 78.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.28
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 177378800) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is COc1ccc2c(ccn2Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c1.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?

The InChIKey is CQWZKCYTJREQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN3O5/c1-28-24-33(25-29(2)39(28)43)51-21-7-12-37-36-11-6-10-35(40(36)46(41(37)42(47)48)18-17-44-19-22-50-23-20-44)34-9-5-4-8-31(34)27-45-16-15-30-26-32(49-3)13-14-38(30)45/h4-6,8-11,13-16,24-26H,7,12,17-23,27H2,1-3H3,(H,47,48).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 706.28 g/mol, XLogP of 8.63, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 177378800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).