methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

C34H28N4O3 — CID 175449819

About methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (PubChem CID 175449819) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
• PubChem CID: 175449819
• Molecular Formula: C34H28N4O3
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.22
• IUPAC Name: methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
• SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1
• InChI: InChI=1S/C34H28N4O3/c1-41-34(40)31(20-27-21-35-30-14-8-7-13-29(27)30)36-32(39)18-17-26-22-38(28-11-3-2-4-12-28)37-33(26)25-16-15-23-9-5-6-10-24(23)19-25/h2-19,21-22,31,35H,20H2,1H3,(H,36,39)/b18-17+
• InChIKey: LFRLVTSVOCXHIZ-ISLYRVAYSA-N
• XLogP: 6.09
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?

The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (CID 175449819) is methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.

What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?

The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1.

What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?

The InChIKey is LFRLVTSVOCXHIZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-41-34(40)31(20-27-21-35-30-14-8-7-13-29(27)30)36-32(39)18-17-26-22-38(28-11-3-2-4-12-28)37-33(26)25-16-15-23-9-5-6-10-24(23)19-25/h2-19,21-22,31,35H,20H2,1H3,(H,36,39)/b18-17+.

What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?

methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 540.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 175449819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).