ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride

C35H43ClN4O5 — CID 21197992

About ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride

ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride (PubChem CID 21197992) has the molecular formula C35H43ClN4O5 and a molecular weight of 635.21 g/mol. Its IUPAC name is ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride
• PubChem CID: 21197992
• Molecular Formula: C35H43ClN4O5
• Molecular Weight: 635.21 g/mol
• Exact Mass: 634.29
• IUPAC Name: ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride
• SMILES: CCOC(=O)CCCn1cc(C(=O)c2ccc(N)c(OCCCN3CCN(c4ccccc4OC)CC3)c2)c2ccccc21.Cl
• InChI: InChI=1S/C35H42N4O5.ClH/c1-3-43-34(40)14-8-18-39-25-28(27-10-4-5-11-30(27)39)35(41)26-15-16-29(36)33(24-26)44-23-9-17-37-19-21-38(22-20-37)31-12-6-7-13-32(31)42-2;/h4-7,10-13,15-16,24-25H,3,8-9,14,17-23,36H2,1-2H3;1H
• InChIKey: CAVSYOGUIQYWCM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.21
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride?

The IUPAC name of ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride (CID 21197992) is ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride.

What is the SMILES notation for ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride?

The canonical SMILES for ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride is CCOC(=O)CCCn1cc(C(=O)c2ccc(N)c(OCCCN3CCN(c4ccccc4OC)CC3)c2)c2ccccc21.Cl.

What is the InChIKey of ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride?

The InChIKey is CAVSYOGUIQYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O5.ClH/c1-3-43-34(40)14-8-18-39-25-28(27-10-4-5-11-30(27)39)35(41)26-15-16-29(36)33(24-26)44-23-9-17-37-19-21-38(22-20-37)31-12-6-7-13-32(31)42-2;/h4-7,10-13,15-16,24-25H,3,8-9,14,17-23,36H2,1-2H3;1H.

What are the key properties of ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride?

ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride has a molecular weight of 635.21 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 21197992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).