(benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate

C26H21N3O3 — CID 87493475

IUPAC(benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate
SMILESO=C(ONCc1ccccc1)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C26H21N3O3/c30-26(32-27-17-19-9-3-1-4-10-19)24-16-15-23(31-24)25-21-13-7-8-14-22(21)29(28-25)18-20-11-5-2-6-12-20/h1-16,27H,17-18H2
InChIKeyADLUZGWZWQJAJY-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.21
Rot. Bonds7

About (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate

(benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate (PubChem CID 87493475) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate.

Molecular Properties

Compound Name(benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate
PubChem CID87493475
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name(benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate
SMILESO=C(ONCc1ccccc1)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C26H21N3O3/c30-26(32-27-17-19-9-3-1-4-10-19)24-16-15-23(31-24)25-21-13-7-8-14-22(21)29(28-25)18-20-11-5-2-6-12-20/h1-16,27H,17-18H2
InChIKeyADLUZGWZWQJAJY-UHFFFAOYSA-N
XLogP5.21
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-benzylindazol-3-yl)furan-2-carboxylic acid
CID 10925187
5-(1-benzylindazol-3-yl)-N-(2-hydroxyphenyl)furan-2-carboxamide
CID 22480360
5-(1-benzyl-6-methoxyindazol-3-yl)-N-hydroxyfuran-2-carboxamide
CID 11349031
1-benzyl-3-[5-(nitrosomethyl)furan-2-yl]indazole
CID 91123404
methyl 5-(1-benzyl-5-methylselenopheno[3,2-c]pyrazol-3-yl)furan-2-carboxylate
CID 46193608
1H-indazole;methyl 5-(1-benzyl-6-methoxyindazol-3-yl)furan-2-carboxylate
CID 157125189
1-benzyl-6-methoxy-3-(5-methylfuran-2-yl)indazole
CID 91100368
4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile
CID 22239023
2-[3-[5-(hydroxymethyl)furan-2-yl]indazol-1-yl]acetic acid
CID 21106945
1-benzylindazole-3-carboxylate
CID 22239042
1-benzyl-6-methoxy-3-[5-(methoxymethyl)furan-2-yl]indazole
CID 11024496
2-[2-[(1-benzylindazol-3-yl)methoxy]ethoxy]-N-hydroxyacetamide
CID 87271676

Frequently Asked Questions

What is the IUPAC name of (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate?
The IUPAC name of (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate (CID 87493475) is (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate.
What is the SMILES notation for (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate?
The canonical SMILES for (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate is O=C(ONCc1ccccc1)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate?
The InChIKey is ADLUZGWZWQJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c30-26(32-27-17-19-9-3-1-4-10-19)24-16-15-23(31-24)25-21-13-7-8-14-22(21)29(28-25)18-20-11-5-2-6-12-20/h1-16,27H,17-18H2.
What are the key properties of (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate?
(benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino) 5-(1-benzylindazol-3-yl)furan-2-carboxylate is sourced from PubChem (CID 87493475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).