1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone

C22H29FN4O2 — CID 58768600

IUPAC1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone
SMILESC=C(NCC(=O)N1c2ccc(F)cc2CC1c1ncc(CCC)[nH]1)OC(C)(C)C
InChIInChI=1S/C22H29FN4O2/c1-6-7-17-12-25-21(26-17)19-11-15-10-16(23)8-9-18(15)27(19)20(28)13-24-14(2)29-22(3,4)5/h8-10,12,19,24H,2,6-7,11,13H2,1,3-5H3,(H,25,26)
InChIKeyLCAOYFTUCZIHOC-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.01
Rot. Bonds7

About 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone

1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone (PubChem CID 58768600) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone
PubChem CID58768600
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone
SMILESC=C(NCC(=O)N1c2ccc(F)cc2CC1c1ncc(CCC)[nH]1)OC(C)(C)C
InChIInChI=1S/C22H29FN4O2/c1-6-7-17-12-25-21(26-17)19-11-15-10-16(23)8-9-18(15)27(19)20(28)13-24-14(2)29-22(3,4)5/h8-10,12,19,24H,2,6-7,11,13H2,1,3-5H3,(H,25,26)
InChIKeyLCAOYFTUCZIHOC-UHFFFAOYSA-N
XLogP4.01
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone?
The IUPAC name of 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone (CID 58768600) is 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone?
The canonical SMILES for 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone is C=C(NCC(=O)N1c2ccc(F)cc2CC1c1ncc(CCC)[nH]1)OC(C)(C)C.
What is the InChIKey of 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone?
The InChIKey is LCAOYFTUCZIHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-6-7-17-12-25-21(26-17)19-11-15-10-16(23)8-9-18(15)27(19)20(28)13-24-14(2)29-22(3,4)5/h8-10,12,19,24H,2,6-7,11,13H2,1,3-5H3,(H,25,26).
What are the key properties of 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone?
1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone has a molecular weight of 400.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone is sourced from PubChem (CID 58768600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).