5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide

C26H32FN3O2 — CID 90990305

About 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide

5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide (PubChem CID 90990305) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide
• PubChem CID: 90990305
• Molecular Formula: C26H32FN3O2
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.25
• IUPAC Name: 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide
• SMILES: C=CCN(C)CCCCCCOc1ccc(N(C)C(=O)c2cc3cc(F)ccc3[nH]2)cc1
• InChI: InChI=1S/C26H32FN3O2/c1-4-15-29(2)16-7-5-6-8-17-32-23-12-10-22(11-13-23)30(3)26(31)25-19-20-18-21(27)9-14-24(20)28-25/h4,9-14,18-19,28H,1,5-8,15-17H2,2-3H3
• InChIKey: NOEBEPMLQIXEBR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide (CID 90990305) is 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide is C=CCN(C)CCCCCCOc1ccc(N(C)C(=O)c2cc3cc(F)ccc3[nH]2)cc1.

What is the InChIKey of 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide?

The InChIKey is NOEBEPMLQIXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-4-15-29(2)16-7-5-6-8-17-32-23-12-10-22(11-13-23)30(3)26(31)25-19-20-18-21(27)9-14-24(20)28-25/h4,9-14,18-19,28H,1,5-8,15-17H2,2-3H3.

What are the key properties of 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide?

5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90990305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).