2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile

C20H22FN3O2 — CID 134448516

IUPAC2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESC=C(C#N)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)c(F)cc2[nH]1
InChIInChI=1S/C20H22FN3O2/c1-12(2)24-6-4-15(5-7-24)26-19-9-14-8-18(20(25)13(3)11-22)23-17(14)10-16(19)21/h8-10,12,15,23H,3-7H2,1-2H3
InChIKeyXUBOXENBEKQCEH-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.82
Rot. Bonds5

About 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile

2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile (PubChem CID 134448516) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile
PubChem CID134448516
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESC=C(C#N)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)c(F)cc2[nH]1
InChIInChI=1S/C20H22FN3O2/c1-12(2)24-6-4-15(5-7-24)26-19-9-14-8-18(20(25)13(3)11-22)23-17(14)10-16(19)21/h8-10,12,15,23H,3-7H2,1-2H3
InChIKeyXUBOXENBEKQCEH-UHFFFAOYSA-N
XLogP3.82
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile
CID 134448603
(E)-2-[6-bromo-5-(1-propan-2-ylazepan-4-yl)oxy-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 134449322
[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-morpholin-4-ylmethanone
CID 67017918
4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 68564105
(4-fluorophenyl)sulfonyl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
CID 87759520
(4-propan-2-ylpiperazin-1-yl)-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
CID 69284738
2-fluoro-6-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile
CID 117096359
[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 69282977
[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
CID 137359082
1-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]piperidine-4-carboxamide
CID 69283945
(4-propan-2-ylpiperazin-1-yl)-[5-(1-propan-2-ylpyrrolidin-3-yl)oxy-1H-indol-2-yl]methanone
CID 69283170
azepan-1-yl-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-1H-indol-2-yl]methanone
CID 69282604

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
The IUPAC name of 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile (CID 134448516) is 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)c(F)cc2[nH]1.
What is the InChIKey of 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
The InChIKey is XUBOXENBEKQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-12(2)24-6-4-15(5-7-24)26-19-9-14-8-18(20(25)13(3)11-22)23-17(14)10-16(19)21/h8-10,12,15,23H,3-7H2,1-2H3.
What are the key properties of 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile?
2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile has a molecular weight of 355.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 134448516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).