[2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

C18H15N3O4 — CID 2099069

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H15N3O4/c1-11(22)12-5-4-6-13(9-12)19-16(23)10-25-18(24)17-14-7-2-3-8-15(14)20-21-17/h2-9H,10H2,1H3,(H,19,23)(H,20,21)
InChIKeyCQSREDLKIWJHAO-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.56
Rot. Bonds5

About [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2099069) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2099069
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H15N3O4/c1-11(22)12-5-4-6-13(9-12)19-16(23)10-25-18(24)17-14-7-2-3-8-15(14)20-21-17/h2-9H,10H2,1H3,(H,19,23)(H,20,21)
InChIKeyCQSREDLKIWJHAO-UHFFFAOYSA-N
XLogP2.56
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2099069) is [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is CC(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is CQSREDLKIWJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11(22)12-5-4-6-13(9-12)19-16(23)10-25-18(24)17-14-7-2-3-8-15(14)20-21-17/h2-9H,10H2,1H3,(H,19,23)(H,20,21).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2099069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).