5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid

C23H18ClN3O5 — CID 3902657

IUPAC5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12
InChIInChI=1S/C23H18ClN3O5/c24-16-4-3-5-17(10-16)31-14-22(28)26-25-11-15-12-27(20-7-2-1-6-19(15)20)13-18-8-9-21(32-18)23(29)30/h1-12H,13-14H2,(H,26,28)(H,29,30)
InChIKeyKOQNXDHUDUZBMB-UHFFFAOYSA-N
MW451.87 g/mol
LogP4.16
Rot. Bonds8

About 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid

5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 3902657) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID3902657
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Name5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12
InChIInChI=1S/C23H18ClN3O5/c24-16-4-3-5-17(10-16)31-14-22(28)26-25-11-15-12-27(20-7-2-1-6-19(15)20)13-18-8-9-21(32-18)23(29)30/h1-12H,13-14H2,(H,26,28)(H,29,30)
InChIKeyKOQNXDHUDUZBMB-UHFFFAOYSA-N
XLogP4.16
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[3-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126394867
5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4043420
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107
methyl 5-[[3-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396487
methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398177
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 19173360
methyl 5-[[3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398847
5-[[3-[(furan-2-carbonylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3875663
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 19173356
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 51393753
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 19190815
2-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190252

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (CID 3902657) is 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is O=C(COc1cccc(Cl)c1)NN=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12.
What is the InChIKey of 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is KOQNXDHUDUZBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c24-16-4-3-5-17(10-16)31-14-22(28)26-25-11-15-12-27(20-7-2-1-6-19(15)20)13-18-8-9-21(32-18)23(29)30/h1-12H,13-14H2,(H,26,28)(H,29,30).
What are the key properties of 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 451.87 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3902657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).