[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C22H16N2O6 — CID 7355755

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H16N2O6/c1-13-21(16-4-2-3-5-17(16)23-13)18(25)12-29-22(26)20-11-10-19(30-20)14-6-8-15(9-7-14)24(27)28/h2-11,23H,12H2,1H3
InChIKeyOOVRGIJSLGGTTN-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.68
Rot. Bonds6

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355755) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355755
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H16N2O6/c1-13-21(16-4-2-3-5-17(16)23-13)18(25)12-29-22(26)20-11-10-19(30-20)14-6-8-15(9-7-14)24(27)28/h2-11,23H,12H2,1H3
InChIKeyOOVRGIJSLGGTTN-UHFFFAOYSA-N
XLogP4.68
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.68
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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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16958586
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355777
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959011
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2689685
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355755) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is OOVRGIJSLGGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-13-21(16-4-2-3-5-17(16)23-13)18(25)12-29-22(26)20-11-10-19(30-20)14-6-8-15(9-7-14)24(27)28/h2-11,23H,12H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 404.38 g/mol, XLogP of 4.68, 6 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-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).