3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate

C13H12NO3S- — CID 86597543

IUPAC3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate
SMILESCC(=O)SCCc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C13H13NO3S/c1-8(15)18-7-6-10-9-4-2-3-5-11(9)14-12(10)13(16)17/h2-5,14H,6-7H2,1H3,(H,16,17)/p-1
InChIKeyXAPBXQOJDLNQPD-UHFFFAOYSA-M
MW262.31 g/mol
LogP1.35
Rot. Bonds4

About 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate

3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate (PubChem CID 86597543) has the molecular formula C13H12NO3S- and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate
PubChem CID86597543
Molecular FormulaC13H12NO3S-
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate
SMILESCC(=O)SCCc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C13H13NO3S/c1-8(15)18-7-6-10-9-4-2-3-5-11(9)14-12(10)13(16)17/h2-5,14H,6-7H2,1H3,(H,16,17)/p-1
InChIKeyXAPBXQOJDLNQPD-UHFFFAOYSA-M
XLogP1.35
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
CID 6936228
3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 3395599
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
3-bromo-1H-indole-2-carboxylate
CID 2325687
3-[4-(2-carbamoyl-1H-indol-3-yl)butyl]-1H-indole-2-carboxamide
CID 175237247
3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 5184994
3-[2-(2-ethoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4648261
3-(3-amino-3-oxopropyl)-1H-indole-2-carboxamide
CID 173085414
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
3-(2-morpholin-4-yl-2-oxoethyl)-1H-indole-2-carboxylate
CID 4688270
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate?
The IUPAC name of 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate (CID 86597543) is 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate?
The canonical SMILES for 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate is CC(=O)SCCc1c(C(=O)[O-])[nH]c2ccccc12.
What is the InChIKey of 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate?
The InChIKey is XAPBXQOJDLNQPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO3S/c1-8(15)18-7-6-10-9-4-2-3-5-11(9)14-12(10)13(16)17/h2-5,14H,6-7H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate?
3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 86597543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).