methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate

C13H12ClNO4 — CID 55138801

IUPACmethyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H12ClNO4/c1-19-11(16)3-2-6-15-10-7-8(14)4-5-9(10)12(17)13(15)18/h4-5,7H,2-3,6H2,1H3
InChIKeyJFRRNFIHKXEWBJ-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.82
Rot. Bonds4

About methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate

methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate (PubChem CID 55138801) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
PubChem CID55138801
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Namemethyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H12ClNO4/c1-19-11(16)3-2-6-15-10-7-8(14)4-5-9(10)12(17)13(15)18/h4-5,7H,2-3,6H2,1H3
InChIKeyJFRRNFIHKXEWBJ-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-(5-oxohexyl)indole-2,3-dione
CID 62023661
6-chloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 55134041
methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate
CID 61358323
6-chloro-1-[3-(ethylamino)propyl]indole-2,3-dione
CID 61388444
methyl 4-[6-(2,4-dichlorophenyl)-3-imino-2-oxoindol-1-yl]butanoate
CID 142023707
6-chloro-1-hept-6-enylindole-2,3-dione
CID 107007431
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
6-chloro-1-[2-(2-hydroxyethoxy)ethyl]indole-2,3-dione
CID 61357091
6-methoxy-1-(4-oxohexyl)indole-2,3-dione
CID 106801732
6-methoxy-1-(5-oxohexyl)indole-2,3-dione
CID 62023099
1-but-2-enyl-6-chloroindole-2,3-dione
CID 61356254
6-chloro-1-phenacylindole-2,3-dione
CID 62023849

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate?
The IUPAC name of methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate (CID 55138801) is methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate?
The canonical SMILES for methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate is COC(=O)CCCN1C(=O)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate?
The InChIKey is JFRRNFIHKXEWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-19-11(16)3-2-6-15-10-7-8(14)4-5-9(10)12(17)13(15)18/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate?
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate has a molecular weight of 281.69 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate is sourced from PubChem (CID 55138801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).