[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate

C23H22N2O3 — CID 56927665

IUPAC[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C23H22N2O3/c1-16(2)23(26)27-15-18-12-13-21(28-18)22-19-10-6-7-11-20(19)25(24-22)14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3
InChIKeyDOEXVARWZGGZCB-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.04
Rot. Bonds6

About [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate

[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate (PubChem CID 56927665) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate
PubChem CID56927665
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C23H22N2O3/c1-16(2)23(26)27-15-18-12-13-21(28-18)22-19-10-6-7-11-20(19)25(24-22)14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3
InChIKeyDOEXVARWZGGZCB-UHFFFAOYSA-N
XLogP5.04
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate (CID 56927665) is [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate?
The InChIKey is DOEXVARWZGGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16(2)23(26)27-15-18-12-13-21(28-18)22-19-10-6-7-11-20(19)25(24-22)14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3.
What are the key properties of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate?
[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate has a molecular weight of 374.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 56927665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).