diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate

C24H22ClNO7 — CID 23003601

IUPACdiethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(OC(C)=O)(C(=O)OCC)c1c(C(=O)c2ccccc2)[nH]c2cccc(Cl)c12
InChIInChI=1S/C24H22ClNO7/c1-4-31-22(29)24(33-14(3)27,23(30)32-5-2)19-18-16(25)12-9-13-17(18)26-20(19)21(28)15-10-7-6-8-11-15/h6-13,26H,4-5H2,1-3H3
InChIKeyKBOAYSHPRDEJMJ-UHFFFAOYSA-N
MW471.89 g/mol
LogP3.94
Rot. Bonds8

About diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate

diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate (PubChem CID 23003601) has the molecular formula C24H22ClNO7 and a molecular weight of 471.89 g/mol. Its IUPAC name is diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate
PubChem CID23003601
Molecular FormulaC24H22ClNO7
Molecular Weight471.89 g/mol
Exact Mass471.11
IUPAC Namediethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(OC(C)=O)(C(=O)OCC)c1c(C(=O)c2ccccc2)[nH]c2cccc(Cl)c12
InChIInChI=1S/C24H22ClNO7/c1-4-31-22(29)24(33-14(3)27,23(30)32-5-2)19-18-16(25)12-9-13-17(18)26-20(19)21(28)15-10-7-6-8-11-15/h6-13,26H,4-5H2,1-3H3
InChIKeyKBOAYSHPRDEJMJ-UHFFFAOYSA-N
XLogP3.94
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate
CID 23003268
(2-benzoyl-4,5-dichloro-1H-indol-3-yl) acetate
CID 174434583
ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
CID 70276506
1-(3,4-dichloro-1H-indol-2-yl)ethanone
CID 115036474
ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 10853230
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
methyl 3-amino-4-chloro-1H-indole-2-carboxylate
CID 4777731
ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 90455879
ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
CID 70277265
(4-chloro-1H-indol-3-yl)-phenylmethanone
CID 12030231
ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
CID 69353100

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate?
The IUPAC name of diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate (CID 23003601) is diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate?
The canonical SMILES for diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate is CCOC(=O)C(OC(C)=O)(C(=O)OCC)c1c(C(=O)c2ccccc2)[nH]c2cccc(Cl)c12.
What is the InChIKey of diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate?
The InChIKey is KBOAYSHPRDEJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO7/c1-4-31-22(29)24(33-14(3)27,23(30)32-5-2)19-18-16(25)12-9-13-17(18)26-20(19)21(28)15-10-7-6-8-11-15/h6-13,26H,4-5H2,1-3H3.
What are the key properties of diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate?
diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate has a molecular weight of 471.89 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate is sourced from PubChem (CID 23003601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).