5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

C19H12ClN2O4- — CID 6990063

IUPAC5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
SMILESO=C([O-])c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13ClN2O4/c20-10-5-6-15-14(9-10)11(16(21-15)19(25)26)7-8-22-17(23)12-3-1-2-4-13(12)18(22)24/h1-6,9,21H,7-8H2,(H,25,26)/p-1
InChIKeyNZNBAVDKVCPHSF-UHFFFAOYSA-M
MW367.77 g/mol
LogP2.02
Rot. Bonds4

About 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate (PubChem CID 6990063) has the molecular formula C19H12ClN2O4- and a molecular weight of 367.77 g/mol. Its IUPAC name is 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
PubChem CID6990063
Molecular FormulaC19H12ClN2O4-
Molecular Weight367.77 g/mol
Exact Mass367.05
IUPAC Name5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
SMILESO=C([O-])c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13ClN2O4/c20-10-5-6-15-14(9-10)11(16(21-15)19(25)26)7-8-22-17(23)12-3-1-2-4-13(12)18(22)24/h1-6,9,21H,7-8H2,(H,25,26)/p-1
InChIKeyNZNBAVDKVCPHSF-UHFFFAOYSA-M
XLogP2.02
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-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

ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate
CID 11720468
2-[2-(2-methyl-1H-indol-3-yl)ethyl]isoindole-1,3-dione
CID 707361
2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1427313
5-chloro-3-[2-(cyclohexylamino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 3293452
2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione
CID 19751718
2-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]isoindole-1,3-dione
CID 22396961
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2,4-dichloro-N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]benzohydrazide
CID 1283831
N-(5-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2664572
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2707328

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
The IUPAC name of 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate (CID 6990063) is 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate is O=C([O-])c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
The InChIKey is NZNBAVDKVCPHSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13ClN2O4/c20-10-5-6-15-14(9-10)11(16(21-15)19(25)26)7-8-22-17(23)12-3-1-2-4-13(12)18(22)24/h1-6,9,21H,7-8H2,(H,25,26)/p-1.
What are the key properties of 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate has a molecular weight of 367.77 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 6990063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).