2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile

C15H17N3S — CID 11673461

IUPAC2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile
SMILESCCSC(=C(C#N)C#N)c1cc2c(n1C)CCCC2
InChIInChI=1S/C15H17N3S/c1-3-19-15(12(9-16)10-17)14-8-11-6-4-5-7-13(11)18(14)2/h8H,3-7H2,1-2H3
InChIKeyZAROZQMXJLSFOF-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.42
Rot. Bonds3

About 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile

2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile (PubChem CID 11673461) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile
PubChem CID11673461
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile
SMILESCCSC(=C(C#N)C#N)c1cc2c(n1C)CCCC2
InChIInChI=1S/C15H17N3S/c1-3-19-15(12(9-16)10-17)14-8-11-6-4-5-7-13(11)18(14)2/h8H,3-7H2,1-2H3
InChIKeyZAROZQMXJLSFOF-UHFFFAOYSA-N
XLogP3.42
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
CID 83816824
2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide
CID 5053720
ethyl (E)-3-(diethylamino)-3-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)prop-2-enoate
CID 46910690
ethyl 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 97036567
2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile
CID 15196500
3-(ethylaminomethyl)-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522286
1-methyl-3-(sulfanylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523341
1-methyl-5-propyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 53213213
(E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione
CID 162402454
1-methyl-3-(propylaminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523355
3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519
methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
CID 58306956

Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile (CID 11673461) is 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile is CCSC(=C(C#N)C#N)c1cc2c(n1C)CCCC2.
What is the InChIKey of 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile?
The InChIKey is ZAROZQMXJLSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-3-19-15(12(9-16)10-17)14-8-11-6-4-5-7-13(11)18(14)2/h8H,3-7H2,1-2H3.
What are the key properties of 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile?
2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile has a molecular weight of 271.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 11673461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).