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

C19H14N2O4 — CID 2561495

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
SMILESCc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C19H14N2O4/c1-11-6-7-13-12(9-17(22)25-16(13)8-11)10-24-19(23)18-14-4-2-3-5-15(14)20-21-18/h2-9H,10H2,1H3,(H,20,21)
InChIKeyNTMGPDVTVSBJEB-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.33
Rot. Bonds3

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

(7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate (PubChem CID 2561495) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
PubChem CID2561495
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
SMILESCc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C19H14N2O4/c1-11-6-7-13-12(9-17(22)25-16(13)8-11)10-24-19(23)18-14-4-2-3-5-15(14)20-21-18/h2-9H,10H2,1H3,(H,20,21)
InChIKeyNTMGPDVTVSBJEB-UHFFFAOYSA-N
XLogP3.33
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.33
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-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate (CID 2561495) is (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate is Cc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The InChIKey is NTMGPDVTVSBJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-11-6-7-13-12(9-17(22)25-16(13)8-11)10-24-19(23)18-14-4-2-3-5-15(14)20-21-18/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 2561495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).