[[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol

C16H22N2O — CID 89153827

IUPAC[[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol
SMILESC=C/C=C(\C=C/CNCO)N1CCC2=C1C=CCC2
InChIInChI=1S/C16H22N2O/c1-2-6-15(8-5-11-17-13-19)18-12-10-14-7-3-4-9-16(14)18/h2,4-6,8-9,17,19H,1,3,7,10-13H2/b8-5-,15-6+
InChIKeyJQOWKDZKVYVWKX-ZYOIHOCMSA-N
MW258.37 g/mol
LogP2.46
Rot. Bonds6

About [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol

[[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol (PubChem CID 89153827) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol.

Molecular Properties

Compound Name[[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol
PubChem CID89153827
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name[[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol
SMILESC=C/C=C(\C=C/CNCO)N1CCC2=C1C=CCC2
InChIInChI=1S/C16H22N2O/c1-2-6-15(8-5-11-17-13-19)18-12-10-14-7-3-4-9-16(14)18/h2,4-6,8-9,17,19H,1,3,7,10-13H2/b8-5-,15-6+
InChIKeyJQOWKDZKVYVWKX-ZYOIHOCMSA-N
XLogP2.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol?
The IUPAC name of [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol (CID 89153827) is [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol.
What is the SMILES notation for [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol?
The canonical SMILES for [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol is C=C/C=C(\C=C/CNCO)N1CCC2=C1C=CCC2.
What is the InChIKey of [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol?
The InChIKey is JQOWKDZKVYVWKX-ZYOIHOCMSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-6-15(8-5-11-17-13-19)18-12-10-14-7-3-4-9-16(14)18/h2,4-6,8-9,17,19H,1,3,7,10-13H2/b8-5-,15-6+.
What are the key properties of [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol?
[[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol has a molecular weight of 258.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z,4E)-4-(2,3,4,5-tetrahydroindol-1-yl)hepta-2,4,6-trienyl]amino]methanol is sourced from PubChem (CID 89153827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).