methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate

C16H10ClNO4 — CID 136589803

IUPACmethyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)c(Cl)c1
InChIInChI=1S/C16H10ClNO4/c1-22-16(21)9-2-4-10(12(17)7-9)8-3-5-13-11(6-8)14(19)15(20)18-13/h2-7H,1H3,(H,18,19,20)
InChIKeyRMFWCHQYSIDQOB-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.93
Rot. Bonds2

About methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate

methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate (PubChem CID 136589803) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate
PubChem CID136589803
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Namemethyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)c(Cl)c1
InChIInChI=1S/C16H10ClNO4/c1-22-16(21)9-2-4-10(12(17)7-9)8-3-5-13-11(6-8)14(19)15(20)18-13/h2-7H,1H3,(H,18,19,20)
InChIKeyRMFWCHQYSIDQOB-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate?
The IUPAC name of methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate (CID 136589803) is methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate is COC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate?
The InChIKey is RMFWCHQYSIDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4/c1-22-16(21)9-2-4-10(12(17)7-9)8-3-5-13-11(6-8)14(19)15(20)18-13/h2-7H,1H3,(H,18,19,20).
What are the key properties of methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate?
methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate has a molecular weight of 315.71 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate is sourced from PubChem (CID 136589803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).