3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid

C24H20N2O5 — CID 126396153

IUPAC3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid
SMILESCOC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)O)c3C)c3ccccc32)o1
InChIInChI=1S/C24H20N2O5/c1-15-18(23(27)28)7-5-8-20(15)25-12-16-13-26(21-9-4-3-6-19(16)21)14-17-10-11-22(31-17)24(29)30-2/h3-13H,14H2,1-2H3,(H,27,28)/b25-12+
InChIKeyIYESEJMFYRLZLI-BRJLIKDPSA-N
MW416.43 g/mol
LogP4.83
Rot. Bonds6

About 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid

3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid (PubChem CID 126396153) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid
PubChem CID126396153
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid
SMILESCOC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)O)c3C)c3ccccc32)o1
InChIInChI=1S/C24H20N2O5/c1-15-18(23(27)28)7-5-8-20(15)25-12-16-13-26(21-9-4-3-6-19(16)21)14-17-10-11-22(31-17)24(29)30-2/h3-13H,14H2,1-2H3,(H,27,28)/b25-12+
InChIKeyIYESEJMFYRLZLI-BRJLIKDPSA-N
XLogP4.83
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid with MolForge

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Related Compounds

methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126397689
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398177
methyl 5-[[3-[(5-chloro-2-methoxyphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398791
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
methyl 5-[[3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398847
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
5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4043420
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
methyl 5-[[3-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126394867
methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398232

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid (CID 126396153) is 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid is COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)O)c3C)c3ccccc32)o1.
What is the InChIKey of 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid?
The InChIKey is IYESEJMFYRLZLI-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-15-18(23(27)28)7-5-8-20(15)25-12-16-13-26(21-9-4-3-6-19(16)21)14-17-10-11-22(31-17)24(29)30-2/h3-13H,14H2,1-2H3,(H,27,28)/b25-12+.
What are the key properties of 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid?
3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid has a molecular weight of 416.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid is sourced from PubChem (CID 126396153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).