diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate

C24H21ClFNO7 — CID 23003268

IUPACdiethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate
SMILESCCOC(=O)C(OC(C)=O)(C(=O)OCC)c1c(C(=O)c2cccc(Cl)c2)[nH]c2ccc(F)cc12
InChIInChI=1S/C24H21ClFNO7/c1-4-32-22(30)24(34-13(3)28,23(31)33-5-2)19-17-12-16(26)9-10-18(17)27-20(19)21(29)14-7-6-8-15(25)11-14/h6-12,27H,4-5H2,1-3H3
InChIKeyHJFLZHMCKOXZKE-UHFFFAOYSA-N
MW489.88 g/mol
LogP4.08
Rot. Bonds8

About diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate

diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate (PubChem CID 23003268) has the molecular formula C24H21ClFNO7 and a molecular weight of 489.88 g/mol. Its IUPAC name is diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate
PubChem CID23003268
Molecular FormulaC24H21ClFNO7
Molecular Weight489.88 g/mol
Exact Mass489.10
IUPAC Namediethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate
SMILESCCOC(=O)C(OC(C)=O)(C(=O)OCC)c1c(C(=O)c2cccc(Cl)c2)[nH]c2ccc(F)cc12
InChIInChI=1S/C24H21ClFNO7/c1-4-32-22(30)24(34-13(3)28,23(31)33-5-2)19-17-12-16(26)9-10-18(17)27-20(19)21(29)14-7-6-8-15(25)11-14/h6-12,27H,4-5H2,1-3H3
InChIKeyHJFLZHMCKOXZKE-UHFFFAOYSA-N
XLogP4.08
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 54.08
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-benzoyl-4-chloro-1H-indol-3-yl)propanedioate
CID 23003601
(3-chlorophenyl)-(5-fluoro-1H-indol-3-yl)methanone
CID 53414472
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
CID 70277265
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
N-[6-chloro-2-(3-chlorobenzoyl)-1H-indol-3-yl]acetamide
CID 18367912
3-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135784571
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
CID 18780544
1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
CID 127032350

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate?
The IUPAC name of diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate (CID 23003268) is diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate?
The canonical SMILES for diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate is CCOC(=O)C(OC(C)=O)(C(=O)OCC)c1c(C(=O)c2cccc(Cl)c2)[nH]c2ccc(F)cc12.
What is the InChIKey of diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate?
The InChIKey is HJFLZHMCKOXZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO7/c1-4-32-22(30)24(34-13(3)28,23(31)33-5-2)19-17-12-16(26)9-10-18(17)27-20(19)21(29)14-7-6-8-15(25)11-14/h6-12,27H,4-5H2,1-3H3.
What are the key properties of diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate?
diethyl 2-acetyloxy-2-[2-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate has a molecular weight of 489.88 g/mol, XLogP of 4.08, 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-(3-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]propanedioate is sourced from PubChem (CID 23003268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).