1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine

C16H22N2S — CID 166842063

IUPAC1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine
SMILESCC/C=C(\C=C/CSC)n1ccc2c1=CCC(N)C=2
InChIInChI=1S/C16H22N2S/c1-3-5-15(6-4-11-19-2)18-10-9-13-12-14(17)7-8-16(13)18/h4-6,8-10,12,14H,3,7,11,17H2,1-2H3/b6-4-,15-5+
InChIKeyVCXUZTPTZIPZHX-KJQUZEEOSA-N
MW274.43 g/mol
LogP1.95
Rot. Bonds5

About 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine

1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine (PubChem CID 166842063) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine.

Molecular Properties

Compound Name1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine
PubChem CID166842063
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine
SMILESCC/C=C(\C=C/CSC)n1ccc2c1=CCC(N)C=2
InChIInChI=1S/C16H22N2S/c1-3-5-15(6-4-11-19-2)18-10-9-13-12-14(17)7-8-16(13)18/h4-6,8-10,12,14H,3,7,11,17H2,1-2H3/b6-4-,15-5+
InChIKeyVCXUZTPTZIPZHX-KJQUZEEOSA-N
XLogP1.95
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine?
The IUPAC name of 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine (CID 166842063) is 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine.
What is the SMILES notation for 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine?
The canonical SMILES for 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine is CC/C=C(\C=C/CSC)n1ccc2c1=CCC(N)C=2.
What is the InChIKey of 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine?
The InChIKey is VCXUZTPTZIPZHX-KJQUZEEOSA-N. The full InChI is InChI=1S/C16H22N2S/c1-3-5-15(6-4-11-19-2)18-10-9-13-12-14(17)7-8-16(13)18/h4-6,8-10,12,14H,3,7,11,17H2,1-2H3/b6-4-,15-5+.
What are the key properties of 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine?
1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine has a molecular weight of 274.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E)-1-methylsulfanylhepta-2,4-dien-4-yl]-5,6-dihydroindol-5-amine is sourced from PubChem (CID 166842063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).