[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid

C42H36N4O7 — CID 159546230

IUPAC[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C23H20N2O5.C19H16N2O2/c26-21(27)12-13-22(28)29-15-17-10-11-20(30-17)23-18-8-4-5-9-19(18)25(24-23)14-16-6-2-1-3-7-16;22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11H,12-15H2,(H,26,27);1-11,22H,12-13H2
InChIKeyMEVDZKSWSMPBOE-UHFFFAOYSA-N
MW708.77 g/mol
LogP8.09
Rot. Bonds12

About [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid

[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 159546230) has the molecular formula C42H36N4O7 and a molecular weight of 708.77 g/mol. Its IUPAC name is [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID159546230
Molecular FormulaC42H36N4O7
Molecular Weight708.77 g/mol
Exact Mass708.26
IUPAC Name[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C23H20N2O5.C19H16N2O2/c26-21(27)12-13-22(28)29-15-17-10-11-20(30-17)23-18-8-4-5-9-19(18)25(24-23)14-16-6-2-1-3-7-16;22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11H,12-15H2,(H,26,27);1-11,22H,12-13H2
InChIKeyMEVDZKSWSMPBOE-UHFFFAOYSA-N
XLogP8.09
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[(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
[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
CID 163322349
CID 163322349

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid (CID 159546230) is [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is MEVDZKSWSMPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5.C19H16N2O2/c26-21(27)12-13-22(28)29-15-17-10-11-20(30-17)23-18-8-4-5-9-19(18)25(24-23)14-16-6-2-1-3-7-16;22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11H,12-15H2,(H,26,27);1-11,22H,12-13H2.
What are the key properties of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 708.77 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 159546230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).