ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate

C11H10BrNO2S — CID 146234042

IUPACethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)NC(=S)C2
InChIInChI=1S/C11H10BrNO2S/c1-2-15-11(14)6-3-8(12)7-5-10(16)13-9(7)4-6/h3-4H,2,5H2,1H3,(H,13,16)
InChIKeyBTTHJONNHFJROF-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.92
Rot. Bonds2

About ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate

ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate (PubChem CID 146234042) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate
PubChem CID146234042
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Nameethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)NC(=S)C2
InChIInChI=1S/C11H10BrNO2S/c1-2-15-11(14)6-3-8(12)7-5-10(16)13-9(7)4-6/h3-4H,2,5H2,1H3,(H,13,16)
InChIKeyBTTHJONNHFJROF-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
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ethyl 4-bromo-3,5-dihydroxybenzoate
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ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate
CID 131188084
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate
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ethyl 4-bromo-3-hydrazinylbenzoate
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CID 134632847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate?
The IUPAC name of ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate (CID 146234042) is ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1cc(Br)c2c(c1)NC(=S)C2.
What is the InChIKey of ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate?
The InChIKey is BTTHJONNHFJROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-2-15-11(14)6-3-8(12)7-5-10(16)13-9(7)4-6/h3-4H,2,5H2,1H3,(H,13,16).
What are the key properties of ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate?
ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate has a molecular weight of 300.18 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 146234042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).