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

C44H53ClN4O5 — CID 70231996

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

ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride (PubChem CID 70231996) has the molecular formula C44H53ClN4O5 and a molecular weight of 753.38 g/mol. Its IUPAC name is ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride
• PubChem CID: 70231996
• Molecular Formula: C44H53ClN4O5
• Molecular Weight: 753.38 g/mol
• Exact Mass: 752.37
• IUPAC Name: ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride
• SMILES: CCOC(=O)CCCn1cc(C(=O)c2ccc(N(C)c3ccc(CC)cc3)c(OCCCN3CCN(c4ccccc4OC)CC3)c2)c2ccccc21.Cl
• InChI: InChI=1S/C44H52N4O5.ClH/c1-5-33-18-21-35(22-19-33)45(3)39-23-20-34(44(50)37-32-48(25-11-17-43(49)52-6-2)38-14-8-7-13-36(37)38)31-42(39)53-30-12-24-46-26-28-47(29-27-46)40-15-9-10-16-41(40)51-4;/h7-10,13-16,18-23,31-32H,5-6,11-12,17,24-30H2,1-4H3;1H
• InChIKey: KBDWEAYHOVUQEA-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 76.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.38
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride (CID 70231996) is ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-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-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride?

The canonical SMILES for ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride is CCOC(=O)CCCn1cc(C(=O)c2ccc(N(C)c3ccc(CC)cc3)c(OCCCN3CCN(c4ccccc4OC)CC3)c2)c2ccccc21.Cl.

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

The InChIKey is KBDWEAYHOVUQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O5.ClH/c1-5-33-18-21-35(22-19-33)45(3)39-23-20-34(44(50)37-32-48(25-11-17-43(49)52-6-2)38-14-8-7-13-36(37)38)31-42(39)53-30-12-24-46-26-28-47(29-27-46)40-15-9-10-16-41(40)51-4;/h7-10,13-16,18-23,31-32H,5-6,11-12,17,24-30H2,1-4H3;1H.

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

ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride has a molecular weight of 753.38 g/mol, XLogP of 8.57, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-(4-ethyl-N-methylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 70231996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).