methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

C31H31N3O3 — CID 126717080

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 126717080) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 126717080
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4[nH]ncc4c3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C31H31N3O3/c1-37-30(35)17-12-22-6-5-9-28(18-22)34(31(36)25-7-3-2-4-8-25)21-23-10-13-24(14-11-23)26-15-16-29-27(19-26)20-32-33-29/h5-6,9-20,25H,2-4,7-8,21H2,1H3,(H,32,33)/b17-12+
• InChIKey: SYQKSBGAXFFXMB-SFQUDFHCSA-N
• XLogP: 6.53
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
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 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 126717080) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4[nH]ncc4c3)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is SYQKSBGAXFFXMB-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-37-30(35)17-12-22-6-5-9-28(18-22)34(31(36)25-7-3-2-4-8-25)21-23-10-13-24(14-11-23)26-15-16-29-27(19-26)20-32-33-29/h5-6,9-20,25H,2-4,7-8,21H2,1H3,(H,32,33)/b17-12+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 493.61 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126717080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).