2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide

C14H17N3OS — CID 5053720

IUPAC2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide
SMILESCCSC(=C(C#N)C(N)=O)c1cc2c([nH]1)CCCC2
InChIInChI=1S/C14H17N3OS/c1-2-19-13(10(8-15)14(16)18)12-7-9-5-3-4-6-11(9)17-12/h7,17H,2-6H2,1H3,(H2,16,18)
InChIKeyHFVGDMSRDONYSL-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.37
Rot. Bonds4

About 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide

2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide (PubChem CID 5053720) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide
PubChem CID5053720
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide
SMILESCCSC(=C(C#N)C(N)=O)c1cc2c([nH]1)CCCC2
InChIInChI=1S/C14H17N3OS/c1-2-19-13(10(8-15)14(16)18)12-7-9-5-3-4-6-11(9)17-12/h7,17H,2-6H2,1H3,(H2,16,18)
InChIKeyHFVGDMSRDONYSL-UHFFFAOYSA-N
XLogP2.37
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl)ethanone
CID 82417563
2,2,2-trichloro-1-(4,5,6,7-tetrahydro-1H-indol-2-yl)ethanone
CID 67016154
2-[ethylsulfanyl-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]propanedinitrile
CID 11673461
N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 118425243
(Z)-3-(dimethylamino)-N,N-dimethyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide
CID 134857323
(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 167949375
2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile
CID 15196500
(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid
CID 119194079
N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 167776744
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
2-methylsulfanyl-N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperidin-4-yl]acetamide
CID 167949842
1-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-3-carboxamide
CID 67476667

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide (CID 5053720) is 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide is CCSC(=C(C#N)C(N)=O)c1cc2c([nH]1)CCCC2.
What is the InChIKey of 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide?
The InChIKey is HFVGDMSRDONYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-19-13(10(8-15)14(16)18)12-7-9-5-3-4-6-11(9)17-12/h7,17H,2-6H2,1H3,(H2,16,18).
What are the key properties of 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide?
2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide has a molecular weight of 275.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-ethylsulfanyl-3-(4,5,6,7-tetrahydro-1H-indol-2-yl)prop-2-enamide is sourced from PubChem (CID 5053720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).