4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine

C38H49ClN6O2 — CID 145323541

About 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine

4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine (PubChem CID 145323541) has the molecular formula C38H49ClN6O2 and a molecular weight of 657.30 g/mol. Its IUPAC name is 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• PubChem CID: 145323541
• Molecular Formula: C38H49ClN6O2
• Molecular Weight: 657.30 g/mol
• Exact Mass: 656.36
• IUPAC Name: 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• SMILES: C=C(NCCCn1cc(-c2ccccc2OC)c2cc(CN3CCN(CCOc4ccc(Cl)cc4)CC3)ccc21)C1(N)CCNCC1
• InChI: InChI=1S/C38H49ClN6O2/c1-29(38(40)14-17-41-18-15-38)42-16-5-19-45-28-35(33-6-3-4-7-37(33)46-2)34-26-30(8-13-36(34)45)27-44-22-20-43(21-23-44)24-25-47-32-11-9-31(39)10-12-32/h3-4,6-13,26,28,41-42H,1,5,14-25,27,40H2,2H3
• InChIKey: PAWCGJCHFHPZOV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 79.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.30
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
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-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The IUPAC name of 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323541) is 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

What is the SMILES notation for 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The canonical SMILES for 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine is C=C(NCCCn1cc(-c2ccccc2OC)c2cc(CN3CCN(CCOc4ccc(Cl)cc4)CC3)ccc21)C1(N)CCNCC1.

What is the InChIKey of 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The InChIKey is PAWCGJCHFHPZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN6O2/c1-29(38(40)14-17-41-18-15-38)42-16-5-19-45-28-35(33-6-3-4-7-37(33)46-2)34-26-30(8-13-36(34)45)27-44-22-20-43(21-23-44)24-25-47-32-11-9-31(39)10-12-32/h3-4,6-13,26,28,41-42H,1,5,14-25,27,40H2,2H3.

What are the key properties of 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine has a molecular weight of 657.30 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)indol-1-yl]propylamino]ethenyl]piperidin-4-amine is sourced from PubChem (CID 145323541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).