(2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate

C16H13N3O3 — CID 2358138

IUPAC(2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1
InChIInChI=1S/C16H13N3O3/c20-14(17-11-6-2-1-3-7-11)10-22-16(21)15-12-8-4-5-9-13(12)18-19-15/h1-9H,10H2,(H,17,20)(H,18,19)
InChIKeyXMPVXALDMBDTGG-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.36
Rot. Bonds4

About (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate

(2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate (PubChem CID 2358138) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate
PubChem CID2358138
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name(2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1
InChIInChI=1S/C16H13N3O3/c20-14(17-11-6-2-1-3-7-11)10-22-16(21)15-12-8-4-5-9-13(12)18-19-15/h1-9H,10H2,(H,17,20)(H,18,19)
InChIKeyXMPVXALDMBDTGG-UHFFFAOYSA-N
XLogP2.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate (CID 2358138) is (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate?
The InChIKey is XMPVXALDMBDTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-14(17-11-6-2-1-3-7-11)10-22-16(21)15-12-8-4-5-9-13(12)18-19-15/h1-9H,10H2,(H,17,20)(H,18,19).
What are the key properties of (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate?
(2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 1H-indazole-3-carboxylate is sourced from PubChem (CID 2358138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).