acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate

C37H48Cl2N2O13 — CID 160559602

IUPACacetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate
SMILESCC(=O)O.CCOC(=O)CCC(C)=O.CCOOC(=O)Cc1c(C)[nH]c2cc(Cl)c(OC)cc12.CCOOC(=O)Cc1c(C)[nH]c2ccc(OC)c(Cl)c12
InChIInChI=1S/2C14H16ClNO4.C7H12O3.C2H4O2/c1-4-19-20-14(17)6-9-8(2)16-12-7-11(15)13(18-3)5-10(9)12;1-4-19-20-12(17)7-9-8(2)16-10-5-6-11(18-3)14(15)13(9)10;1-3-10-7(9)5-4-6(2)8;1-2(3)4/h5,7,16H,4,6H2,1-3H3;5-6,16H,4,7H2,1-3H3;3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyWDADMHNIQBGSNF-UHFFFAOYSA-N
MW799.70 g/mol
LogP7.36
Rot. Bonds14

About acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate

acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate (PubChem CID 160559602) has the molecular formula C37H48Cl2N2O13 and a molecular weight of 799.70 g/mol. Its IUPAC name is acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate
PubChem CID160559602
Molecular FormulaC37H48Cl2N2O13
Molecular Weight799.70 g/mol
Exact Mass798.25
IUPAC Nameacetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate
SMILESCC(=O)O.CCOC(=O)CCC(C)=O.CCOOC(=O)Cc1c(C)[nH]c2cc(Cl)c(OC)cc12.CCOOC(=O)Cc1c(C)[nH]c2ccc(OC)c(Cl)c12
InChIInChI=1S/2C14H16ClNO4.C7H12O3.C2H4O2/c1-4-19-20-14(17)6-9-8(2)16-12-7-11(15)13(18-3)5-10(9)12;1-4-19-20-12(17)7-9-8(2)16-10-5-6-11(18-3)14(15)13(9)10;1-3-10-7(9)5-4-6(2)8;1-2(3)4/h5,7,16H,4,6H2,1-3H3;5-6,16H,4,7H2,1-3H3;3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyWDADMHNIQBGSNF-UHFFFAOYSA-N
XLogP7.36
TPSA201.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.70
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate with MolForge

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Related Compounds

3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82501837
2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
CID 19919980
ethyl 2-(2-chloro-3-methoxy-6-methylphenyl)acetate
CID 171005738
2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid
CID 67243433
2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82496487
methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate
CID 91226592
3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
CID 84743045
7-chloro-4-ethyl-6-methoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 84642932
acetic acid;ethyl 4-oxopentanoate
CID 173361245
4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
CID 82499388
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
ethyl 2-(6-chloro-5-methoxy-1,2-dimethylindol-3-yl)acetate
CID 143225852

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate?
The IUPAC name of acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate (CID 160559602) is acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate.
What is the SMILES notation for acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate?
The canonical SMILES for acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate is CC(=O)O.CCOC(=O)CCC(C)=O.CCOOC(=O)Cc1c(C)[nH]c2cc(Cl)c(OC)cc12.CCOOC(=O)Cc1c(C)[nH]c2ccc(OC)c(Cl)c12.
What is the InChIKey of acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate?
The InChIKey is WDADMHNIQBGSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16ClNO4.C7H12O3.C2H4O2/c1-4-19-20-14(17)6-9-8(2)16-12-7-11(15)13(18-3)5-10(9)12;1-4-19-20-12(17)7-9-8(2)16-10-5-6-11(18-3)14(15)13(9)10;1-3-10-7(9)5-4-6(2)8;1-2(3)4/h5,7,16H,4,6H2,1-3H3;5-6,16H,4,7H2,1-3H3;3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate?
acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate has a molecular weight of 799.70 g/mol, XLogP of 7.36, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate is sourced from PubChem (CID 160559602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).