4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride

C43H51ClN4O5 — CID 70231989

About 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride (PubChem CID 70231989) has the molecular formula C43H51ClN4O5 and a molecular weight of 739.36 g/mol. Its IUPAC name is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride
• PubChem CID: 70231989
• Molecular Formula: C43H51ClN4O5
• Molecular Weight: 739.36 g/mol
• Exact Mass: 738.35
• IUPAC Name: 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride
• SMILES: COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2NCc2c(C)cc(C)cc2C)CC1.Cl
• InChI: InChI=1S/C43H50N4O5.ClH/c1-30-25-31(2)35(32(3)26-30)28-44-37-17-16-33(43(50)36-29-47(19-9-15-42(48)49)38-12-6-5-11-34(36)38)27-41(37)52-24-10-18-45-20-22-46(23-21-45)39-13-7-8-14-40(39)51-4;/h5-8,11-14,16-17,25-27,29,44H,9-10,15,18-24,28H2,1-4H3,(H,48,49);1H
• InChIKey: ZHHWHSQVEUEVGQ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.36
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride (CID 70231989) is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride.

What is the SMILES notation for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride is COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2NCc2c(C)cc(C)cc2C)CC1.Cl.

What is the InChIKey of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride?

The InChIKey is ZHHWHSQVEUEVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O5.ClH/c1-30-25-31(2)35(32(3)26-30)28-44-37-17-16-33(43(50)36-29-47(19-9-15-42(48)49)38-12-6-5-11-34(36)38)27-41(37)52-24-10-18-45-20-22-46(23-21-45)39-13-7-8-14-40(39)51-4;/h5-8,11-14,16-17,25-27,29,44H,9-10,15,18-24,28H2,1-4H3,(H,48,49);1H.

What are the key properties of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride?

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride has a molecular weight of 739.36 g/mol, XLogP of 8.30, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(2,4,6-trimethylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 70231989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).