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

C43H51ClN4O5 — CID 70231991

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

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride (PubChem CID 70231991) 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-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride
• PubChem CID: 70231991
• 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-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride
• SMILES: COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2NCc2ccc(C(C)C)cc2)CC1.Cl
• InChI: InChI=1S/C43H50N4O5.ClH/c1-31(2)33-17-15-32(16-18-33)29-44-37-20-19-34(43(50)36-30-47(22-8-14-42(48)49)38-11-5-4-10-35(36)38)28-41(37)52-27-9-21-45-23-25-46(26-24-45)39-12-6-7-13-40(39)51-3;/h4-7,10-13,15-20,28,30-31,44H,8-9,14,21-27,29H2,1-3H3,(H,48,49);1H
• InChIKey: ZRBPVQIPFNKYDJ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.36
LogP ≤ 5	8.49
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-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride (CID 70231991) is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride is COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2NCc2ccc(C(C)C)cc2)CC1.Cl.

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

The InChIKey is ZRBPVQIPFNKYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O5.ClH/c1-31(2)33-17-15-32(16-18-33)29-44-37-20-19-34(43(50)36-30-47(22-8-14-42(48)49)38-11-5-4-10-35(36)38)28-41(37)52-27-9-21-45-23-25-46(26-24-45)39-12-6-7-13-40(39)51-3;/h4-7,10-13,15-20,28,30-31,44H,8-9,14,21-27,29H2,1-3H3,(H,48,49);1H.

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

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride has a molecular weight of 739.36 g/mol, XLogP of 8.49, 17 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-[(4-propan-2-ylphenyl)methylamino]benzoyl]indol-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 70231991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).