diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate

C22H19Cl2NO5 — CID 23003454

IUPACdiethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(C(=O)c2ccccc2Cl)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H19Cl2NO5/c1-3-29-21(27)18(22(28)30-4-2)17-14-10-9-12(23)11-16(14)25-19(17)20(26)13-7-5-6-8-15(13)24/h5-11,18,25H,3-4H2,1-2H3
InChIKeyLMQHNYBHRVVSAA-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.92
Rot. Bonds7

About diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate

diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate (PubChem CID 23003454) has the molecular formula C22H19Cl2NO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate
PubChem CID23003454
Molecular FormulaC22H19Cl2NO5
Molecular Weight448.30 g/mol
Exact Mass447.06
IUPAC Namediethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(C(=O)c2ccccc2Cl)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H19Cl2NO5/c1-3-29-21(27)18(22(28)30-4-2)17-14-10-9-12(23)11-16(14)25-19(17)20(26)13-7-5-6-8-15(13)24/h5-11,18,25H,3-4H2,1-2H3
InChIKeyLMQHNYBHRVVSAA-UHFFFAOYSA-N
XLogP4.92
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate 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 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011
diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
CID 102161933
ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 56942694
diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
CID 10969240
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
6-chloro-N-ethyl-3-methyl-N-phenyl-1H-indole-2-carboxamide
CID 113205333
ethyl 3-[(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)amino]-3-oxopropanoate
CID 10500272
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate?
The IUPAC name of diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate (CID 23003454) is diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1c(C(=O)c2ccccc2Cl)[nH]c2cc(Cl)ccc12.
What is the InChIKey of diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate?
The InChIKey is LMQHNYBHRVVSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO5/c1-3-29-21(27)18(22(28)30-4-2)17-14-10-9-12(23)11-16(14)25-19(17)20(26)13-7-5-6-8-15(13)24/h5-11,18,25H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate?
diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate has a molecular weight of 448.30 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate is sourced from PubChem (CID 23003454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).