[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C26H18N2O5 — CID 32544911

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H18N2O5/c1-13-21(16-8-4-5-9-19(16)28-13)20(29)12-33-26(32)18-11-10-17-22(23(18)27)25(31)15-7-3-2-6-14(15)24(17)30/h2-11,28H,12,27H2,1H3
InChIKeyWJAKPXZVFPSBTE-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.87
Rot. Bonds4

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 32544911) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID32544911
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H18N2O5/c1-13-21(16-8-4-5-9-19(16)28-13)20(29)12-33-26(32)18-11-10-17-22(23(18)27)25(31)15-7-3-2-6-14(15)24(17)30/h2-11,28H,12,27H2,1H3
InChIKeyWJAKPXZVFPSBTE-UHFFFAOYSA-N
XLogP3.87
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862850
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 43016285
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375241
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2415083
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 32544911) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is WJAKPXZVFPSBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c1-13-21(16-8-4-5-9-19(16)28-13)20(29)12-33-26(32)18-11-10-17-22(23(18)27)25(31)15-7-3-2-6-14(15)24(17)30/h2-11,28H,12,27H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 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] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 32544911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).