[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate

C26H21NO3 — CID 5161370

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H21NO3/c1-17-14-20-10-4-7-13-23(20)27(17)24(28)16-30-26(29)25-21-11-5-2-8-18(21)15-19-9-3-6-12-22(19)25/h2-13,15,17H,14,16H2,1H3
InChIKeyRPZFPVKMZJSJPC-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.13
Rot. Bonds3

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 5161370) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID5161370
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H21NO3/c1-17-14-20-10-4-7-13-23(20)27(17)24(28)16-30-26(29)25-21-11-5-2-8-18(21)15-19-9-3-6-12-22(19)25/h2-13,15,17H,14,16H2,1H3
InChIKeyRPZFPVKMZJSJPC-UHFFFAOYSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-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-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 7170450
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786546
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 5005775
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2372667
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
CID 2429819
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate (CID 5161370) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate is CC1Cc2ccccc2N1C(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is RPZFPVKMZJSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-17-14-20-10-4-7-13-23(20)27(17)24(28)16-30-26(29)25-21-11-5-2-8-18(21)15-19-9-3-6-12-22(19)25/h2-13,15,17H,14,16H2,1H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 5161370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).