methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate

C35H41N5O5 — CID 10793838

About methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate

methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate (PubChem CID 10793838) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate
• PubChem CID: 10793838
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate
• SMILES: COC(=O)CC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C35H41N5O5/c1-44-32-15-9-6-10-26(32)23-40(34(42)21-35(43)45-2)24-28(20-27-22-36-31-14-8-7-13-30(27)31)37-33(41)25-38-16-18-39(19-17-38)29-11-4-3-5-12-29/h3-15,22,28,36H,16-21,23-25H2,1-2H3,(H,37,41)
• InChIKey: LPHUHRBYJJRLLM-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate?

The IUPAC name of methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate (CID 10793838) is methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate?

The canonical SMILES for methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate is COC(=O)CC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1.

What is the InChIKey of methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate?

The InChIKey is LPHUHRBYJJRLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-44-32-15-9-6-10-26(32)23-40(34(42)21-35(43)45-2)24-28(20-27-22-36-31-14-8-7-13-30(27)31)37-33(41)25-38-16-18-39(19-17-38)29-11-4-3-5-12-29/h3-15,22,28,36H,16-21,23-25H2,1-2H3,(H,37,41).

What are the key properties of methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate?

methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate has a molecular weight of 611.74 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate is sourced from PubChem (CID 10793838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).