(E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide

C27H29N3O2 — CID 87216300

About (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide

(E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide (PubChem CID 87216300) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide
• PubChem CID: 87216300
• Molecular Formula: C27H29N3O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.23
• IUPAC Name: (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide
• SMILES: COc1cc(/C=C(\C)C(=O)N(C2CC2)C2CCc3ccccc32)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H29N3O2/c1-18(14-20-8-12-25(26(15-20)32-3)29-16-19(2)28-17-29)27(31)30(22-10-11-22)24-13-9-21-6-4-5-7-23(21)24/h4-8,12,14-17,22,24H,9-11,13H2,1-3H3/b18-14+
• InChIKey: NQCFNQRFVCDQFW-NBVRZTHBSA-N
• XLogP: 5.27
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide?

The IUPAC name of (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide (CID 87216300) is (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide?

The canonical SMILES for (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide is COc1cc(/C=C(\C)C(=O)N(C2CC2)C2CCc3ccccc32)ccc1-n1cnc(C)c1.

What is the InChIKey of (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide?

The InChIKey is NQCFNQRFVCDQFW-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-18(14-20-8-12-25(26(15-20)32-3)29-16-19(2)28-17-29)27(31)30(22-10-11-22)24-13-9-21-6-4-5-7-23(21)24/h4-8,12,14-17,22,24H,9-11,13H2,1-3H3/b18-14+.

What are the key properties of (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide?

(E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide has a molecular weight of 427.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 87216300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).