(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate

C17H11Cl2NO4 — CID 121403500

IUPAC(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
SMILESO=C(CN1C(=O)C(=O)c2cc(Cl)ccc21)OCc1cccc(Cl)c1
InChIInChI=1S/C17H11Cl2NO4/c18-11-3-1-2-10(6-11)9-24-15(21)8-20-14-5-4-12(19)7-13(14)16(22)17(20)23/h1-7H,8-9H2
InChIKeyHSTPIVDJKNEIGR-UHFFFAOYSA-N
MW364.18 g/mol
LogP3.27
Rot. Bonds4

About (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate

(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate (PubChem CID 121403500) has the molecular formula C17H11Cl2NO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
PubChem CID121403500
Molecular FormulaC17H11Cl2NO4
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
SMILESO=C(CN1C(=O)C(=O)c2cc(Cl)ccc21)OCc1cccc(Cl)c1
InChIInChI=1S/C17H11Cl2NO4/c18-11-3-1-2-10(6-11)9-24-15(21)8-20-14-5-4-12(19)7-13(14)16(22)17(20)23/h1-7H,8-9H2
InChIKeyHSTPIVDJKNEIGR-UHFFFAOYSA-N
XLogP3.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.27
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

(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403509
(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
CID 140861325
(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-2-methylidene-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
CID 160560225
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
CID 158212435
(3-chlorophenyl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629989
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
6-chloro-1-[(3-chlorophenyl)methyl]indole-2,3-dione
CID 61356762
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
5-chloro-1-(2-chloroethyl)indole-2,3-dione
CID 12634820
5-chloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 103071645
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate (CID 121403500) is (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate is O=C(CN1C(=O)C(=O)c2cc(Cl)ccc21)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
The InChIKey is HSTPIVDJKNEIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO4/c18-11-3-1-2-10(6-11)9-24-15(21)8-20-14-5-4-12(19)7-13(14)16(22)17(20)23/h1-7H,8-9H2.
What are the key properties of (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate has a molecular weight of 364.18 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 121403500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).