N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate

C61H51N7O9 — CID 173273437

IUPACN-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate
SMILESCOc1ccc2c(-c3ccc(C=O)o3)nn(Cc3ccccc3)c2c1.COc1ccc2c(-c3ccc(COC(C)=O)o3)nn(Cc3ccccc3)c2c1.ON=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C22H20N2O4.C20H16N2O3.C19H15N3O2/c1-15(25)27-14-18-9-11-21(28-18)22-19-10-8-17(26-2)12-20(19)24(23-22)13-16-6-4-3-5-7-16;1-24-15-7-9-17-18(11-15)22(12-14-5-3-2-4-6-14)21-20(17)19-10-8-16(13-23)25-19;23-20-12-15-10-11-18(24-15)19-16-8-4-5-9-17(16)22(21-19)13-14-6-2-1-3-7-14/h3-12H,13-14H2,1-2H3;2-11,13H,12H2,1H3;1-12,23H,13H2
InChIKeySODFXPJOYDOEOV-UHFFFAOYSA-N
MW1026.12 g/mol
LogP12.73
Rot. Bonds15

About N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate

N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate (PubChem CID 173273437) has the molecular formula C61H51N7O9 and a molecular weight of 1026.12 g/mol. Its IUPAC name is N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate.

Molecular Properties

Compound NameN-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate
PubChem CID173273437
Molecular FormulaC61H51N7O9
Molecular Weight1026.12 g/mol
Exact Mass1025.37
IUPAC NameN-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate
SMILESCOc1ccc2c(-c3ccc(C=O)o3)nn(Cc3ccccc3)c2c1.COc1ccc2c(-c3ccc(COC(C)=O)o3)nn(Cc3ccccc3)c2c1.ON=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C22H20N2O4.C20H16N2O3.C19H15N3O2/c1-15(25)27-14-18-9-11-21(28-18)22-19-10-8-17(26-2)12-20(19)24(23-22)13-16-6-4-3-5-7-16;1-24-15-7-9-17-18(11-15)22(12-14-5-3-2-4-6-14)21-20(17)19-10-8-16(13-23)25-19;23-20-12-15-10-11-18(24-15)19-16-8-4-5-9-17(16)22(21-19)13-14-6-2-1-3-7-14/h3-12H,13-14H2,1-2H3;2-11,13H,12H2,1H3;1-12,23H,13H2
InChIKeySODFXPJOYDOEOV-UHFFFAOYSA-N
XLogP12.73
TPSA187.30 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.12
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate?
The IUPAC name of N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate (CID 173273437) is N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate.
What is the SMILES notation for N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate?
The canonical SMILES for N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate is COc1ccc2c(-c3ccc(C=O)o3)nn(Cc3ccccc3)c2c1.COc1ccc2c(-c3ccc(COC(C)=O)o3)nn(Cc3ccccc3)c2c1.ON=Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate?
The InChIKey is SODFXPJOYDOEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4.C20H16N2O3.C19H15N3O2/c1-15(25)27-14-18-9-11-21(28-18)22-19-10-8-17(26-2)12-20(19)24(23-22)13-16-6-4-3-5-7-16;1-24-15-7-9-17-18(11-15)22(12-14-5-3-2-4-6-14)21-20(17)19-10-8-16(13-23)25-19;23-20-12-15-10-11-18(24-15)19-16-8-4-5-9-17(16)22(21-19)13-14-6-2-1-3-7-14/h3-12H,13-14H2,1-2H3;2-11,13H,12H2,1H3;1-12,23H,13H2.
What are the key properties of N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate?
N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate has a molecular weight of 1026.12 g/mol, XLogP of 12.73, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-benzylindazol-3-yl)furan-2-yl]methylidene]hydroxylamine;5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carbaldehyde;[5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-yl]methyl acetate is sourced from PubChem (CID 173273437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).