4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid

C25H20N2O5 — CID 135837786

IUPAC4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C25H20N2O5/c1-2-32-25(31)17-10-13-19-20(14-17)27-23(28)21(19)22(15-6-4-3-5-7-15)26-18-11-8-16(9-12-18)24(29)30/h3-14,27-28H,2H2,1H3,(H,29,30)/b26-22+
InChIKeyUZVBPRNGNBRVIV-XTCLZLMSSA-N
MW428.44 g/mol
LogP4.92
Rot. Bonds6

About 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid

4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid (PubChem CID 135837786) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
PubChem CID135837786
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C25H20N2O5/c1-2-32-25(31)17-10-13-19-20(14-17)27-23(28)21(19)22(15-6-4-3-5-7-15)26-18-11-8-16(9-12-18)24(29)30/h3-14,27-28H,2H2,1H3,(H,29,30)/b26-22+
InChIKeyUZVBPRNGNBRVIV-XTCLZLMSSA-N
XLogP4.92
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
ethyl 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837813
ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
CID 135837921
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
ethyl 3-[N-[3-amino-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837684
ethyl 3-[N-[4-(1-benzylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837798
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid?
The IUPAC name of 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid (CID 135837786) is 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid is CCOC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)O)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid?
The InChIKey is UZVBPRNGNBRVIV-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-2-32-25(31)17-10-13-19-20(14-17)27-23(28)21(19)22(15-6-4-3-5-7-15)26-18-11-8-16(9-12-18)24(29)30/h3-14,27-28H,2H2,1H3,(H,29,30)/b26-22+.
What are the key properties of 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid?
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid is sourced from PubChem (CID 135837786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).