S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate

C14H14N2O4S — CID 3775080

IUPACS-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate
SMILESCC(=O)SC(C[N+](=O)[O-])c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C14H14N2O4S/c1-9(17)15-7-12(11-5-3-4-6-13(11)15)14(8-16(19)20)21-10(2)18/h3-7,14H,8H2,1-2H3
InChIKeyHUTFFQPOGUXDQI-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.90
Rot. Bonds4

About S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate

S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate (PubChem CID 3775080) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate
PubChem CID3775080
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameS-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate
SMILESCC(=O)SC(C[N+](=O)[O-])c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C14H14N2O4S/c1-9(17)15-7-12(11-5-3-4-6-13(11)15)14(8-16(19)20)21-10(2)18/h3-7,14H,8H2,1-2H3
InChIKeyHUTFFQPOGUXDQI-UHFFFAOYSA-N
XLogP2.90
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate?
The IUPAC name of S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate (CID 3775080) is S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate.
What is the SMILES notation for S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate?
The canonical SMILES for S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate is CC(=O)SC(C[N+](=O)[O-])c1cn(C(C)=O)c2ccccc12.
What is the InChIKey of S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate?
The InChIKey is HUTFFQPOGUXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9(17)15-7-12(11-5-3-4-6-13(11)15)14(8-16(19)20)21-10(2)18/h3-7,14H,8H2,1-2H3.
What are the key properties of S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate?
S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate has a molecular weight of 306.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate is sourced from PubChem (CID 3775080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).