dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate

C22H23NO5 — CID 54546878

IUPACdimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H23NO5/c1-15(24)11-17-9-10-19-18(12-17)13-22(20(25)27-2,21(26)28-3)23(19)14-16-7-5-4-6-8-16/h4-10,12H,11,13-14H2,1-3H3
InChIKeyZHDFMSJEMZEETF-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.47
Rot. Bonds6

About dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate

dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (PubChem CID 54546878) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
PubChem CID54546878
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namedimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H23NO5/c1-15(24)11-17-9-10-19-18(12-17)13-22(20(25)27-2,21(26)28-3)23(19)14-16-7-5-4-6-8-16/h4-10,12H,11,13-14H2,1-3H3
InChIKeyZHDFMSJEMZEETF-UHFFFAOYSA-N
XLogP2.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.47
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

methyl 5-methyl-2,3-dihydro-1H-indole-2-carboxylate
CID 22451281
1H-Indole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
CID 7169783
1-(Tert-butyl) 2-methyl 1,2-indolinedicarboxylate
CID 2794661
1-O-tert-butyl 2-O-methyl (2R)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169785
tert-butyl (2S)-1-benzhydryl-2,3-dihydroindole-2-carboxylate
CID 12085918
Dimethyl 1,3-dihydroindole-2,2-dicarboxylate
CID 140394845
Ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate
CID 66821805
Methyl (2S)-1-benzyl-2,3-dihydro-1H-indole-2-carboxylate
CID 57097201
tert-butyl 1-methyl-2-phenyl-3H-isoindole-1-carboxylate
CID 11120435
diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 101342538
Tert-butyl 2-[(2-iodo-5-methylphenyl)methyl]-5-methyl-1,3-dihydroindole-2-carboxylate
CID 101891741
dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate
CID 134908422

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (CID 54546878) is dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1Cc1ccccc1.
What is the InChIKey of dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The InChIKey is ZHDFMSJEMZEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-15(24)11-17-9-10-19-18(12-17)13-22(20(25)27-2,21(26)28-3)23(19)14-16-7-5-4-6-8-16/h4-10,12H,11,13-14H2,1-3H3.
What are the key properties of dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 54546878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).