1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole

C40H36N4O3 — CID 91010647

IUPAC1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole
SMILESCCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.COCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C20H18N2O2.C20H18N2O/c1-23-14-16-11-12-19(24-16)20-17-9-5-6-10-18(17)22(21-20)13-15-7-3-2-4-8-15;1-2-16-12-13-19(23-16)20-17-10-6-7-11-18(17)22(21-20)14-15-8-4-3-5-9-15/h2-12H,13-14H2,1H3;3-13H,2,14H2,1H3
InChIKeyYXLHUKDRPCTZOX-UHFFFAOYSA-N
MW620.75 g/mol
LogP9.40
Rot. Bonds9

About 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole

1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole (PubChem CID 91010647) has the molecular formula C40H36N4O3 and a molecular weight of 620.75 g/mol. Its IUPAC name is 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole.

Molecular Properties

Compound Name1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole
PubChem CID91010647
Molecular FormulaC40H36N4O3
Molecular Weight620.75 g/mol
Exact Mass620.28
IUPAC Name1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole
SMILESCCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.COCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C20H18N2O2.C20H18N2O/c1-23-14-16-11-12-19(24-16)20-17-9-5-6-10-18(17)22(21-20)13-15-7-3-2-4-8-15;1-2-16-12-13-19(23-16)20-17-10-6-7-11-18(17)22(21-20)14-15-8-4-3-5-9-15/h2-12H,13-14H2,1H3;3-13H,2,14H2,1H3
InChIKeyYXLHUKDRPCTZOX-UHFFFAOYSA-N
XLogP9.40
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(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)-5-methylselenolo[3,2-c]pyrazole
CID 46193613
[5-(1-Benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate
CID 56927665
[5-(1-Benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate
CID 57400552
[5-(1-benzyl-6-methyl-1H-indazol-3-yl)furan-2-yl]methanol
CID 9922999
[5-(1-benzyl-6-methoxy-1H-indazol-3-yl)furan-2-yl]methanol
CID 9927654
1-Benzyl-3-(5-methoxymethyl-furan-2-yl)-1H-indazole
CID 10267904

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole?
The IUPAC name of 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole (CID 91010647) is 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole.
What is the SMILES notation for 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole?
The canonical SMILES for 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole is CCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.COCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole?
The InChIKey is YXLHUKDRPCTZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2.C20H18N2O/c1-23-14-16-11-12-19(24-16)20-17-9-5-6-10-18(17)22(21-20)13-15-7-3-2-4-8-15;1-2-16-12-13-19(23-16)20-17-10-6-7-11-18(17)22(21-20)14-15-8-4-3-5-9-15/h2-12H,13-14H2,1H3;3-13H,2,14H2,1H3.
What are the key properties of 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole?
1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole has a molecular weight of 620.75 g/mol, XLogP of 9.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-ethylfuran-2-yl)indazole;1-benzyl-3-[5-(methoxymethyl)furan-2-yl]indazole is sourced from PubChem (CID 91010647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).