S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide

C20H28N2O3S — CID 144920983

IUPACS-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide
SMILESCC(=O)CCCC(N)=O.CCSC(=O)C(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NOS.C6H11NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13;1-5(8)3-2-4-6(7)9/h4-7,9-10,15H,3,8H2,1-2H3;2-4H2,1H3,(H2,7,9)
InChIKeyMQQLRDOFENFFDJ-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.86
Rot. Bonds8

About S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide

S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide (PubChem CID 144920983) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide.

Molecular Properties

Compound NameS-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide
PubChem CID144920983
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameS-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide
SMILESCC(=O)CCCC(N)=O.CCSC(=O)C(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NOS.C6H11NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13;1-5(8)3-2-4-6(7)9/h4-7,9-10,15H,3,8H2,1-2H3;2-4H2,1H3,(H2,7,9)
InChIKeyMQQLRDOFENFFDJ-UHFFFAOYSA-N
XLogP3.86
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
4-(1H-indol-3-yl)butanamide
CID 588715
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
4-(1H-indol-3-yl)butan-2-amine;4-(1H-indol-3-yl)butan-2-one
CID 158100790
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
3-[(2R)-2,3-dimethylbut-3-enyl]-1H-indole;molecular hydrogen
CID 145378179

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide?
The IUPAC name of S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide (CID 144920983) is S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide.
What is the SMILES notation for S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide?
The canonical SMILES for S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide is CC(=O)CCCC(N)=O.CCSC(=O)C(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide?
The InChIKey is MQQLRDOFENFFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS.C6H11NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13;1-5(8)3-2-4-6(7)9/h4-7,9-10,15H,3,8H2,1-2H3;2-4H2,1H3,(H2,7,9).
What are the key properties of S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide?
S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide has a molecular weight of 376.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-(1H-indol-3-yl)-2-methylpropanethioate;5-oxohexanamide is sourced from PubChem (CID 144920983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).