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

C23H19N3O4 — CID 4043420

IUPAC5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NN=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12
InChIInChI=1S/C23H19N3O4/c27-22(12-16-6-2-1-3-7-16)25-24-13-17-14-26(20-9-5-4-8-19(17)20)15-18-10-11-21(30-18)23(28)29/h1-11,13-14H,12,15H2,(H,25,27)(H,28,29)
InChIKeyNCBMLVZYCWXUSW-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.67
Rot. Bonds7

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

5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 4043420) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID4043420
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NN=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12
InChIInChI=1S/C23H19N3O4/c27-22(12-16-6-2-1-3-7-16)25-24-13-17-14-26(20-9-5-4-8-19(17)20)15-18-10-11-21(30-18)23(28)29/h1-11,13-14H,12,15H2,(H,25,27)(H,28,29)
InChIKeyNCBMLVZYCWXUSW-UHFFFAOYSA-N
XLogP3.67
TPSA96.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[[3-[(furan-2-carbonylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3875663
methyl 5-[[3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398847
5-[[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3902657
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
2-phenyl-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126364361
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396487
methyl 5-[[3-[(E)-[[2-(4-methoxyphenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398448
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (CID 4043420) is 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is O=C(Cc1ccccc1)NN=Cc1cn(Cc2ccc(C(=O)O)o2)c2ccccc12.
What is the InChIKey of 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is NCBMLVZYCWXUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-22(12-16-6-2-1-3-7-16)25-24-13-17-14-26(20-9-5-4-8-19(17)20)15-18-10-11-21(30-18)23(28)29/h1-11,13-14H,12,15H2,(H,25,27)(H,28,29).
What are the key properties of 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 4043420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).