(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate

C18H12N2O4 — CID 7517850

IUPAC(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H12N2O4/c21-16-12-6-1-2-7-13(12)17(22)20(16)10-24-18(23)14-9-19-15-8-4-3-5-11(14)15/h1-9,19H,10H2
InChIKeyJTAVOAWHTVPKAL-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.58
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate (PubChem CID 7517850) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
PubChem CID7517850
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H12N2O4/c21-16-12-6-1-2-7-13(12)17(22)20(16)10-24-18(23)14-9-19-15-8-4-3-5-11(14)15/h1-9,19H,10H2
InChIKeyJTAVOAWHTVPKAL-UHFFFAOYSA-N
XLogP2.58
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-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

(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
CID 3380450
(1,3-dioxoisoindol-2-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 5207428
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
(2-fluorophenyl)methyl 1H-indole-3-carboxylate
CID 7492710
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 156853470
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3908081
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
CID 8644175
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1H-indole-3-carboxylate
CID 47094352

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate (CID 7517850) is (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1c[nH]c2ccccc12.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate?
The InChIKey is JTAVOAWHTVPKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-16-12-6-1-2-7-13(12)17(22)20(16)10-24-18(23)14-9-19-15-8-4-3-5-11(14)15/h1-9,19H,10H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate is sourced from PubChem (CID 7517850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).