[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate

C19H19N3O5 — CID 2161552

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2n[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H19N3O5/c1-25-15-8-7-12(9-16(15)26-2)10-20-17(23)11-27-19(24)18-13-5-3-4-6-14(13)21-22-18/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyCSOVEFXGRBJMBS-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.05
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2161552) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2161552
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2n[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H19N3O5/c1-25-15-8-7-12(9-16(15)26-2)10-20-17(23)11-27-19(24)18-13-5-3-4-6-14(13)21-22-18/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyCSOVEFXGRBJMBS-UHFFFAOYSA-N
XLogP2.05
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2161552) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is COc1ccc(CNC(=O)COC(=O)c2n[nH]c3ccccc23)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is CSOVEFXGRBJMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-25-15-8-7-12(9-16(15)26-2)10-20-17(23)11-27-19(24)18-13-5-3-4-6-14(13)21-22-18/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2161552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).