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

C34H35N3O5 — CID 71589582

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

(E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71589582) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 71589582
• Molecular Formula: C34H35N3O5
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.26
• IUPAC Name: (E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
• InChI: InChI=1S/C34H35N3O5/c1-37-28-20-24(11-14-27(28)30(23-6-3-2-4-7-23)31(37)25-16-19-42-21-25)32(40)36-34(17-5-18-34)33(41)35-26-12-8-22(9-13-26)10-15-29(38)39/h8-16,19-21,23H,2-7,17-18H2,1H3,(H,35,41)(H,36,40)(H,38,39)/b15-10+
• InChIKey: LYOBTRULTCUHHT-XNTDXEJSSA-N
• XLogP: 6.88
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.88
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-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71589582) is (E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.

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

The InChIKey is LYOBTRULTCUHHT-XNTDXEJSSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-37-28-20-24(11-14-27(28)30(23-6-3-2-4-7-23)31(37)25-16-19-42-21-25)32(40)36-34(17-5-18-34)33(41)35-26-12-8-22(9-13-26)10-15-29(38)39/h8-16,19-21,23H,2-7,17-18H2,1H3,(H,35,41)(H,36,40)(H,38,39)/b15-10+.

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

(E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 565.67 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71589582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).