5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid

C16H16N4O6 — CID 168562118

IUPAC5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc3[nH]nc(C(=O)O)c3c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H16N4O6/c1-26-16(25)10-7-20(4-5-21)14(22)12(10)17-8-2-3-11-9(6-8)13(15(23)24)19-18-11/h2-3,6,17,21H,4-5,7H2,1H3,(H,18,19)(H,23,24)
InChIKeyLUIDYDQSVQQRMF-UHFFFAOYSA-N
MW360.33 g/mol
LogP-0.07
Rot. Bonds6

About 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid

5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid (PubChem CID 168562118) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
PubChem CID168562118
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc3[nH]nc(C(=O)O)c3c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H16N4O6/c1-26-16(25)10-7-20(4-5-21)14(22)12(10)17-8-2-3-11-9(6-8)13(15(23)24)19-18-11/h2-3,6,17,21H,4-5,7H2,1H3,(H,18,19)(H,23,24)
InChIKeyLUIDYDQSVQQRMF-UHFFFAOYSA-N
XLogP-0.07
TPSA144.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid (CID 168562118) is 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid is COC(=O)C1=C(Nc2ccc3[nH]nc(C(=O)O)c3c2)C(=O)N(CCO)C1.
What is the InChIKey of 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid?
The InChIKey is LUIDYDQSVQQRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6/c1-26-16(25)10-7-20(4-5-21)14(22)12(10)17-8-2-3-11-9(6-8)13(15(23)24)19-18-11/h2-3,6,17,21H,4-5,7H2,1H3,(H,18,19)(H,23,24).
What are the key properties of 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid?
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 168562118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).