(E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid

C30H25N3O3 — CID 123200104

About (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123200104) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 123200104
• Molecular Formula: C30H25N3O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.19
• IUPAC Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: [C-]#[N+]c1cc(OC)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)C1CCC1
• InChI: InChI=1S/C30H25N3O3/c1-31-27-17-24(36-2)12-13-25(27)30(20-4-3-5-20)29(22-11-14-26-23(16-22)18-32-33-26)21-9-6-19(7-10-21)8-15-28(34)35/h6-18,20H,3-5H2,2H3,(H,32,33)(H,34,35)/b15-8+,30-29+
• InChIKey: TZRBDUNHVBHOCM-NDBQIFHMSA-N
• XLogP: 6.98
• TPSA: 79.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 123200104) is (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid is [C-]#[N+]c1cc(OC)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)C1CCC1.

What is the InChIKey of (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is TZRBDUNHVBHOCM-NDBQIFHMSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-31-27-17-24(36-2)12-13-25(27)30(20-4-3-5-20)29(22-11-14-26-23(16-22)18-32-33-26)21-9-6-19(7-10-21)8-15-28(34)35/h6-18,20H,3-5H2,2H3,(H,32,33)(H,34,35)/b15-8+,30-29+.

What are the key properties of (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 475.55 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123200104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).