[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C16H12N2O5S — CID 3505580

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H12N2O5S/c1-9-15(10-4-2-3-5-11(10)17-9)12(19)8-23-16(20)13-6-7-14(24-13)18(21)22/h2-7,17H,8H2,1H3
InChIKeyFBWHKKZYNMQUNB-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.49
Rot. Bonds5

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 3505580) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID3505580
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H12N2O5S/c1-9-15(10-4-2-3-5-11(10)17-9)12(19)8-23-16(20)13-6-7-14(24-13)18(21)22/h2-7,17H,8H2,1H3
InChIKeyFBWHKKZYNMQUNB-UHFFFAOYSA-N
XLogP3.49
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 3505580) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is FBWHKKZYNMQUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-9-15(10-4-2-3-5-11(10)17-9)12(19)8-23-16(20)13-6-7-14(24-13)18(21)22/h2-7,17H,8H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 3505580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).