(E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile

C24H33FN4O — CID 134448763

About (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile

(E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile (PubChem CID 134448763) has the molecular formula C24H33FN4O and a molecular weight of 412.55 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile
• PubChem CID: 134448763
• Molecular Formula: C24H33FN4O
• Molecular Weight: 412.55 g/mol
• Exact Mass: 412.26
• IUPAC Name: (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile
• SMILES: CCCN(CCC(C)c1cc2[nH]c(C(=O)/C(C#N)=C/N(C)C)cc2cc1F)C(C)C
• InChI: InChI=1S/C24H33FN4O/c1-7-9-29(16(2)3)10-8-17(4)20-13-22-18(11-21(20)25)12-23(27-22)24(30)19(14-26)15-28(5)6/h11-13,15-17,27H,7-10H2,1-6H3/b19-15+
• InChIKey: HVFDNJAYKCJAGD-XDJHFCHBSA-N
• XLogP: 5.07
• TPSA: 63.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile?

The IUPAC name of (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile (CID 134448763) is (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile is CCCN(CCC(C)c1cc2[nH]c(C(=O)/C(C#N)=C/N(C)C)cc2cc1F)C(C)C.

What is the InChIKey of (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile?

The InChIKey is HVFDNJAYKCJAGD-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H33FN4O/c1-7-9-29(16(2)3)10-8-17(4)20-13-22-18(11-21(20)25)12-23(27-22)24(30)19(14-26)15-28(5)6/h11-13,15-17,27H,7-10H2,1-6H3/b19-15+.

What are the key properties of (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile?

(E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile has a molecular weight of 412.55 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(dimethylamino)-2-[5-fluoro-6-[4-[propan-2-yl(propyl)amino]butan-2-yl]-1H-indole-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 134448763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).