methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate

C19H14ClN3O4 — CID 119036561

IUPACmethyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc21
InChIInChI=1S/C19H14ClN3O4/c1-27-19(26)14-10-23(16-5-3-2-4-13(14)16)18(25)17(24)22-12-6-7-15(20)11(8-12)9-21/h2-8,14H,10H2,1H3,(H,22,24)
InChIKeyVBGBRQNPUPUHHK-UHFFFAOYSA-N
MW383.79 g/mol
LogP2.45
Rot. Bonds2

About methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate

methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate (PubChem CID 119036561) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate
PubChem CID119036561
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Namemethyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc21
InChIInChI=1S/C19H14ClN3O4/c1-27-19(26)14-10-23(16-5-3-2-4-13(14)16)18(25)17(24)22-12-6-7-15(20)11(8-12)9-21/h2-8,14H,10H2,1H3,(H,22,24)
InChIKeyVBGBRQNPUPUHHK-UHFFFAOYSA-N
XLogP2.45
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate (CID 119036561) is methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate is COC(=O)C1CN(C(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc21.
What is the InChIKey of methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate?
The InChIKey is VBGBRQNPUPUHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c1-27-19(26)14-10-23(16-5-3-2-4-13(14)16)18(25)17(24)22-12-6-7-15(20)11(8-12)9-21/h2-8,14H,10H2,1H3,(H,22,24).
What are the key properties of methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate?
methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate has a molecular weight of 383.79 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate is sourced from PubChem (CID 119036561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).