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

C42H44ClN3O4 — CID 177378796

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 177378796) has the molecular formula C42H44ClN3O4 and a molecular weight of 690.28 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-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-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
• PubChem CID: 177378796
• Molecular Formula: C42H44ClN3O4
• Molecular Weight: 690.28 g/mol
• Exact Mass: 689.30
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(C)c5ccccc54)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C42H44ClN3O4/c1-28-24-32(25-29(2)39(28)43)50-21-9-15-37-36-14-8-13-35(40(36)46(41(37)42(47)48)18-17-44-19-22-49-23-20-44)34-12-5-4-10-31(34)27-45-26-30(3)33-11-6-7-16-38(33)45/h4-8,10-14,16,24-26H,9,15,17-23,27H2,1-3H3,(H,47,48)
• InChIKey: JMCVHNMOZCUXFE-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 68.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.28
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-methylindol-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-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 177378796) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-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-[(3-methylindol-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-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(C)c5ccccc54)cccc23)cc(C)c1Cl.

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

The InChIKey is JMCVHNMOZCUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN3O4/c1-28-24-32(25-29(2)39(28)43)50-21-9-15-37-36-14-8-13-35(40(36)46(41(37)42(47)48)18-17-44-19-22-49-23-20-44)34-12-5-4-10-31(34)27-45-26-30(3)33-11-6-7-16-38(33)45/h4-8,10-14,16,24-26H,9,15,17-23,27H2,1-3H3,(H,47,48).

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 690.28 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 177378796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).