[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate

C19H19N3O5 — CID 5204963

IUPAC[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C
InChIInChI=1S/C19H19N3O5/c1-4-26-18(24)15-10(2)16(20-11(15)3)14(23)9-27-19(25)17-12-7-5-6-8-13(12)21-22-17/h5-8,20H,4,9H2,1-3H3,(H,21,22)
InChIKeyWUWDUUKDJRWYNA-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.72
Rot. Bonds6

About [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 5204963) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID5204963
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C
InChIInChI=1S/C19H19N3O5/c1-4-26-18(24)15-10(2)16(20-11(15)3)14(23)9-27-19(25)17-12-7-5-6-8-13(12)21-22-17/h5-8,20H,4,9H2,1-3H3,(H,21,22)
InChIKeyWUWDUUKDJRWYNA-UHFFFAOYSA-N
XLogP2.72
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 5204963) is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C.
What is the InChIKey of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is WUWDUUKDJRWYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-4-26-18(24)15-10(2)16(20-11(15)3)14(23)9-27-19(25)17-12-7-5-6-8-13(12)21-22-17/h5-8,20H,4,9H2,1-3H3,(H,21,22).
What are the key properties of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 5204963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).