dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate

C22H17ClF3NO5 — CID 72942230

IUPACdimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C(F)(F)F)n(C(=O)c2ccc(Cl)cc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C22H17ClF3NO5/c1-31-20(29)16(21(30)32-2)11-15-14-5-3-4-6-17(14)27(18(15)22(24,25)26)19(28)12-7-9-13(23)10-8-12/h3-10,16H,11H2,1-2H3
InChIKeyMUXVMEWUANUBNB-UHFFFAOYSA-N
MW467.83 g/mol
LogP4.51
Rot. Bonds5

About dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate

dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate (PubChem CID 72942230) has the molecular formula C22H17ClF3NO5 and a molecular weight of 467.83 g/mol. Its IUPAC name is dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate
PubChem CID72942230
Molecular FormulaC22H17ClF3NO5
Molecular Weight467.83 g/mol
Exact Mass467.07
IUPAC Namedimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C(F)(F)F)n(C(=O)c2ccc(Cl)cc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C22H17ClF3NO5/c1-31-20(29)16(21(30)32-2)11-15-14-5-3-4-6-17(14)27(18(15)22(24,25)26)19(28)12-7-9-13(23)10-8-12/h3-10,16H,11H2,1-2H3
InChIKeyMUXVMEWUANUBNB-UHFFFAOYSA-N
XLogP4.51
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-2-methyl-
CID 9945282
2-[1-(4-Chlorobenzoyl)-5-fluoro-2-methylindol-3-yl]acetic acid
CID 67474725
3-[1-(4-Chlorobenzoyl)-5-fluoro-2-methylindol-3-yl]propanoic acid
CID 71718050
3-[1-(4-Chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid
CID 11152459
3-(3-Carboxypropyl)-1-(4-chlorobenzoyl)-2-methylindole-5-carboxylic acid
CID 11177042
4-[1-(4-Chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid
CID 11268697
1-(4-Chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid
CID 11282436
9-(4-Chlorobenzoyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 11382641
2-[1-(4-Chlorobenzoyl)-2-ethylindol-3-yl]acetic acid
CID 53249089
2-[1-(4-Chlorobenzoyl)-2-phenylindol-3-yl]acetic acid
CID 57393522
(4-Chlorophenyl)[3-methyl-2-(trifluoromethyl)-1H-indol-1-yl]methanone
CID 29919195
methyl 9-(4-fluorophenyl)-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indole-7-carboxylate
CID 135068236

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate (CID 72942230) is dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate is COC(=O)C(Cc1c(C(F)(F)F)n(C(=O)c2ccc(Cl)cc2)c2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate?
The InChIKey is MUXVMEWUANUBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO5/c1-31-20(29)16(21(30)32-2)11-15-14-5-3-4-6-17(14)27(18(15)22(24,25)26)19(28)12-7-9-13(23)10-8-12/h3-10,16H,11H2,1-2H3.
What are the key properties of dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate?
dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate has a molecular weight of 467.83 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-(4-chlorobenzoyl)-2-(trifluoromethyl)indol-3-yl]methyl]propanedioate is sourced from PubChem (CID 72942230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).