(E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile

C22H26FIN4O — CID 145211051

IUPAC(E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile
SMILESCC(C)N1CCC(c2cc3cc(C(=O)/C(C#N)=C/N(C)C)n(I)c3cc2F)CC1
InChIInChI=1S/C22H26FIN4O/c1-14(2)27-7-5-15(6-8-27)18-9-16-10-21(28(24)20(16)11-19(18)23)22(29)17(12-25)13-26(3)4/h9-11,13-15H,5-8H2,1-4H3/b17-13+
InChIKeyOEHXJYKJGABJSF-GHRIWEEISA-N
MW508.38 g/mol
LogP4.72
Rot. Bonds5

About (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile

(E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile (PubChem CID 145211051) has the molecular formula C22H26FIN4O and a molecular weight of 508.38 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile
PubChem CID145211051
Molecular FormulaC22H26FIN4O
Molecular Weight508.38 g/mol
Exact Mass508.11
IUPAC Name(E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile
SMILESCC(C)N1CCC(c2cc3cc(C(=O)/C(C#N)=C/N(C)C)n(I)c3cc2F)CC1
InChIInChI=1S/C22H26FIN4O/c1-14(2)27-7-5-15(6-8-27)18-9-16-10-21(28(24)20(16)11-19(18)23)22(29)17(12-25)13-26(3)4/h9-11,13-15H,5-8H2,1-4H3/b17-13+
InChIKeyOEHXJYKJGABJSF-GHRIWEEISA-N
XLogP4.72
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile (CID 145211051) is (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile is CC(C)N1CCC(c2cc3cc(C(=O)/C(C#N)=C/N(C)C)n(I)c3cc2F)CC1.
What is the InChIKey of (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile?
The InChIKey is OEHXJYKJGABJSF-GHRIWEEISA-N. The full InChI is InChI=1S/C22H26FIN4O/c1-14(2)27-7-5-15(6-8-27)18-9-16-10-21(28(24)20(16)11-19(18)23)22(29)17(12-25)13-26(3)4/h9-11,13-15H,5-8H2,1-4H3/b17-13+.
What are the key properties of (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile has a molecular weight of 508.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 145211051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).