5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile

C19H21BrN2O — CID 144941433

IUPAC5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile
SMILESC=C/C=C(\C=C)COCCCN1CCc2cc(Br)cc(C#N)c21
InChIInChI=1S/C19H21BrN2O/c1-3-6-15(4-2)14-23-10-5-8-22-9-7-16-11-18(20)12-17(13-21)19(16)22/h3-4,6,11-12H,1-2,5,7-10,14H2/b15-6+
InChIKeyKIYPUMIEXAXEDT-GIDUJCDVSA-N
MW373.29 g/mol
LogP4.39
Rot. Bonds8

About 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile

5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 144941433) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID144941433
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile
SMILESC=C/C=C(\C=C)COCCCN1CCc2cc(Br)cc(C#N)c21
InChIInChI=1S/C19H21BrN2O/c1-3-6-15(4-2)14-23-10-5-8-22-9-7-16-11-18(20)12-17(13-21)19(16)22/h3-4,6,11-12H,1-2,5,7-10,14H2/b15-6+
InChIKeyKIYPUMIEXAXEDT-GIDUJCDVSA-N
XLogP4.39
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(3-ethoxypropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676200
ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676201
5-(2-aminoethyl)-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676189
5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 69093247
5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676187
1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 86273439
3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 146157402
3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309157
ethane;(3E)-3-(2-ethoxyethoxymethyl)hexa-1,3,5-triene
CID 154661218
1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
CID 152746372
3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile
CID 168511966
1-bromo-3-[(2E)-2-ethenylpenta-2,4-dienoxy]benzene
CID 145470341

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile (CID 144941433) is 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile is C=C/C=C(\C=C)COCCCN1CCc2cc(Br)cc(C#N)c21.
What is the InChIKey of 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is KIYPUMIEXAXEDT-GIDUJCDVSA-N. The full InChI is InChI=1S/C19H21BrN2O/c1-3-6-15(4-2)14-23-10-5-8-22-9-7-16-11-18(20)12-17(13-21)19(16)22/h3-4,6,11-12H,1-2,5,7-10,14H2/b15-6+.
What are the key properties of 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile?
5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 373.29 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 144941433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).