(7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate

C20H16N2O4 — CID 2998329

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O4/c1-2-12-7-8-14-13(10-18(23)26-17(14)9-12)11-25-20(24)19-15-5-3-4-6-16(15)21-22-19/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyMTRXEAWWUVQIAA-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.59
Rot. Bonds4

About (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate (PubChem CID 2998329) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
PubChem CID2998329
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O4/c1-2-12-7-8-14-13(10-18(23)26-17(14)9-12)11-25-20(24)19-15-5-3-4-6-16(15)21-22-19/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyMTRXEAWWUVQIAA-UHFFFAOYSA-N
XLogP3.59
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate (CID 2998329) is (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate is CCc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The InChIKey is MTRXEAWWUVQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-2-12-7-8-14-13(10-18(23)26-17(14)9-12)11-25-20(24)19-15-5-3-4-6-16(15)21-22-19/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 2998329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).