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

C24H24N2O3 — CID 57400552

IUPAC[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C24H24N2O3/c1-24(2,3)23(27)28-16-18-13-14-21(29-18)22-19-11-7-8-12-20(19)26(25-22)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3
InChIKeyPCEDMSXAUCMJBA-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.43
Rot. Bonds5

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

[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 57400552) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID57400552
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C24H24N2O3/c1-24(2,3)23(27)28-16-18-13-14-21(29-18)22-19-11-7-8-12-20(19)26(25-22)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3
InChIKeyPCEDMSXAUCMJBA-UHFFFAOYSA-N
XLogP5.43
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5'-Hydroxymethyl-2'-furyl)-1-benzylindazole
CID 5712
[5-[1-[(2-Fluorophenyl)methyl]indazol-3-yl]furan-2-yl]methanol
CID 9949053
1-Benzyl-3-(5-methoxycarbonyl-2-furyl)indazole
CID 9967388
2-Furanmethanol, 5-[1-[(4-fluorophenyl)methyl]-1H-indazol-3-yl]-
CID 11472726
[5-[1-(Pyridin-3-ylmethyl)indazol-3-yl]furan-2-yl]methanol
CID 15840332
[5-[1-(Pyridin-2-ylmethyl)indazol-3-yl]furan-2-yl]methanol
CID 15840335
5-[1-[(3-Fluorophenyl)methyl]-1H-indazol-3-yl]-2-furanmethanol
CID 21263021
[5-[1-[(2,6-Difluorophenyl)methyl]indazol-3-yl]furan-2-yl]methanol
CID 21334501
1-Benzyl-3-(5-hydroxymethyl-2-furyl)selenolo[3,2-c]pyrazole
CID 46193251
1-Benzyl-3-(5-hydroxymethyl-2-furyl)-5-methylselenolo[3,2-c]pyrazole
CID 46193613
methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
methyl 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate
CID 16188798

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate (CID 57400552) is [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PCEDMSXAUCMJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-24(2,3)23(27)28-16-18-13-14-21(29-18)22-19-11-7-8-12-20(19)26(25-22)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3.
What are the key properties of [5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate?
[5-(1-benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 388.47 g/mol, XLogP of 5.43, 5 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 2,2-dimethylpropanoate is sourced from PubChem (CID 57400552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).