(6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate

C20H16N2O4 — CID 2448632

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3n[nH]c4ccccc34)c2cc1C
InChIInChI=1S/C20H16N2O4/c1-11-7-15-13(9-18(23)26-17(15)8-12(11)2)10-25-20(24)19-14-5-3-4-6-16(14)21-22-19/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGUDGWPWXFGDLCX-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.64
Rot. Bonds3

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate (PubChem CID 2448632) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
PubChem CID2448632
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3n[nH]c4ccccc34)c2cc1C
InChIInChI=1S/C20H16N2O4/c1-11-7-15-13(9-18(23)26-17(15)8-12(11)2)10-25-20(24)19-14-5-3-4-6-16(14)21-22-19/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGUDGWPWXFGDLCX-UHFFFAOYSA-N
XLogP3.64
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.64
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 (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate (CID 2448632) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3n[nH]c4ccccc34)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
The InChIKey is GUDGWPWXFGDLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-11-7-15-13(9-18(23)26-17(15)8-12(11)2)10-25-20(24)19-14-5-3-4-6-16(14)21-22-19/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 2448632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).