N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

C29H31N3O4 — CID 5292662

About N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (PubChem CID 5292662) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
• PubChem CID: 5292662
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
• SMILES: Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OCC(C)C)cc1
• InChI: InChI=1S/C29H31N3O4/c1-19(2)18-36-22-12-10-21(11-13-22)28(33)32-27(17-23-7-6-16-35-23)29(34)30-15-14-24-20(3)31-26-9-5-4-8-25(24)26/h4-13,16-17,19,31H,14-15,18H2,1-3H3,(H,30,34)(H,32,33)/b27-17-
• InChIKey: CRXXBWGAYWANCG-PKAZHMFMSA-N
• XLogP: 5.23
• TPSA: 96.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (CID 5292662) is N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.

What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OCC(C)C)cc1.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

The InChIKey is CRXXBWGAYWANCG-PKAZHMFMSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19(2)18-36-22-12-10-21(11-13-22)28(33)32-27(17-23-7-6-16-35-23)29(34)30-15-14-24-20(3)31-26-9-5-4-8-25(24)26/h4-13,16-17,19,31H,14-15,18H2,1-3H3,(H,30,34)(H,32,33)/b27-17-.

What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide has a molecular weight of 485.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 5292662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).