(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C33H35N3O5 — CID 54586630

About (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54586630) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 54586630
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
• InChI: InChI=1S/C33H35N3O5/c1-33(2,32(40)34-25-13-9-21(10-14-25)11-16-28(37)38)35-31(39)23-12-15-26-27(19-23)36(3)30(24-17-18-41-20-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+
• InChIKey: LCPOJFADYAPLKQ-LFIBNONCSA-N
• XLogP: 6.73
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
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 (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54586630) is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.

What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is LCPOJFADYAPLKQ-LFIBNONCSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-33(2,32(40)34-25-13-9-21(10-14-25)11-16-28(37)38)35-31(39)23-12-15-26-27(19-23)36(3)30(24-17-18-41-20-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+.

What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 553.66 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54586630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).