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

C18H21ClN2O5 — CID 53408152

IUPACdiethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCc1cc2ccc(Cl)cc2[nH]1)C(=O)OCC
InChIInChI=1S/C18H21ClN2O5/c1-3-25-17(23)16(18(24)26-4-2)21-15(22)8-7-13-9-11-5-6-12(19)10-14(11)20-13/h5-6,9-10,16,20H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyZFOBQCCKAYMCAU-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.36
Rot. Bonds8

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

diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate (PubChem CID 53408152) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate
PubChem CID53408152
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Namediethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCc1cc2ccc(Cl)cc2[nH]1)C(=O)OCC
InChIInChI=1S/C18H21ClN2O5/c1-3-25-17(23)16(18(24)26-4-2)21-15(22)8-7-13-9-11-5-6-12(19)10-14(11)20-13/h5-6,9-10,16,20H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyZFOBQCCKAYMCAU-UHFFFAOYSA-N
XLogP2.36
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]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

diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate
CID 55909518
2-(6-chloro-1H-indol-2-yl)ethanol
CID 83674317
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
CID 33247967
N-[(6-chloro-1H-indol-2-yl)methyl]ethanamine
CID 117180309
3-(6-chloro-1H-indol-2-yl)propan-1-ol
CID 119085344
(6-chloro-1H-indol-2-yl) octanoate
CID 66912439
diethyl 2-(butanoylamino)propanedioate
CID 13130446
ethyl 2-heptyl-1H-indole-6-carboxylate
CID 12799931
ethyl 2-undecyl-1H-indole-6-carboxylate
CID 12799929
ethyl N-[4-[(6-chloro-1H-indole-2-carbonyl)amino]phenyl]carbamate
CID 60515896
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate?
The IUPAC name of diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate (CID 53408152) is diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate.
What is the SMILES notation for diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate?
The canonical SMILES for diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate is CCOC(=O)C(NC(=O)CCc1cc2ccc(Cl)cc2[nH]1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate?
The InChIKey is ZFOBQCCKAYMCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-3-25-17(23)16(18(24)26-4-2)21-15(22)8-7-13-9-11-5-6-12(19)10-14(11)20-13/h5-6,9-10,16,20H,3-4,7-8H2,1-2H3,(H,21,22).
What are the key properties of diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate?
diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate has a molecular weight of 380.83 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(6-chloro-1H-indol-2-yl)propanoylamino]propanedioate is sourced from PubChem (CID 53408152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).