methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate

C29H29N3O4 — CID 142032736

About methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate

methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate (PubChem CID 142032736) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate
• PubChem CID: 142032736
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate
• SMILES: C=C(c1cccc2c(C(=O)C(=C)N3C=C(C(=O)OC)N(C(=O)c4ccccc4)CC3)c[nH]c12)C(C)C
• InChI: InChI=1S/C29H29N3O4/c1-18(2)19(3)22-12-9-13-23-24(16-30-26(22)23)27(33)20(4)31-14-15-32(25(17-31)29(35)36-5)28(34)21-10-7-6-8-11-21/h6-13,16-18,30H,3-4,14-15H2,1-2,5H3
• InChIKey: QWVLPSNPCOWGEW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate?

The IUPAC name of methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate (CID 142032736) is methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate.

What is the SMILES notation for methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate?

The canonical SMILES for methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate is C=C(c1cccc2c(C(=O)C(=C)N3C=C(C(=O)OC)N(C(=O)c4ccccc4)CC3)c[nH]c12)C(C)C.

What is the InChIKey of methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate?

The InChIKey is QWVLPSNPCOWGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-18(2)19(3)22-12-9-13-23-24(16-30-26(22)23)27(33)20(4)31-14-15-32(25(17-31)29(35)36-5)28(34)21-10-7-6-8-11-21/h6-13,16-18,30H,3-4,14-15H2,1-2,5H3.

What are the key properties of methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate?

methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate is sourced from PubChem (CID 142032736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).