2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine

C16H24N2S — CID 106432346

IUPAC2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine
SMILESC#CCSCCn1c(C)cc2c1CC(C)(C)CC2N
InChIInChI=1S/C16H24N2S/c1-5-7-19-8-6-18-12(2)9-13-14(17)10-16(3,4)11-15(13)18/h1,9,14H,6-8,10-11,17H2,2-4H3
InChIKeyCLNYLUFPWHRMLE-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.14
Rot. Bonds4

About 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine

2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine (PubChem CID 106432346) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine.

Molecular Properties

Compound Name2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine
PubChem CID106432346
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine
SMILESC#CCSCCn1c(C)cc2c1CC(C)(C)CC2N
InChIInChI=1S/C16H24N2S/c1-5-7-19-8-6-18-12(2)9-13-14(17)10-16(3,4)11-15(13)18/h1,9,14H,6-8,10-11,17H2,2-4H3
InChIKeyCLNYLUFPWHRMLE-UHFFFAOYSA-N
XLogP3.14
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine?
The IUPAC name of 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine (CID 106432346) is 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine.
What is the SMILES notation for 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine?
The canonical SMILES for 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine is C#CCSCCn1c(C)cc2c1CC(C)(C)CC2N.
What is the InChIKey of 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine?
The InChIKey is CLNYLUFPWHRMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-5-7-19-8-6-18-12(2)9-13-14(17)10-16(3,4)11-15(13)18/h1,9,14H,6-8,10-11,17H2,2-4H3.
What are the key properties of 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine?
2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine has a molecular weight of 276.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-1-(2-prop-2-ynylsulfanylethyl)-5,7-dihydro-4H-indol-4-amine is sourced from PubChem (CID 106432346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).