methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate

C23H19N3O3 — CID 135585870

IUPACmethyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(N)ccc23)cc1
InChIInChI=1S/C23H19N3O3/c1-29-23(28)15-7-10-17(11-8-15)25-21(14-5-3-2-4-6-14)20-18-12-9-16(24)13-19(18)26-22(20)27/h2-13,26-27H,24H2,1H3/b25-21+
InChIKeyBUEHFAWIHCIFGS-NJNXFGOHSA-N
MW385.42 g/mol
LogP4.41
Rot. Bonds4

About methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate

methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate (PubChem CID 135585870) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
PubChem CID135585870
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Namemethyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(N)ccc23)cc1
InChIInChI=1S/C23H19N3O3/c1-29-23(28)15-7-10-17(11-8-15)25-21(14-5-3-2-4-6-14)20-18-12-9-16(24)13-19(18)26-22(20)27/h2-13,26-27H,24H2,1H3/b25-21+
InChIKeyBUEHFAWIHCIFGS-NJNXFGOHSA-N
XLogP4.41
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838090
methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135444750
methyl 3-[N-[4-[acetyl-[2-(methylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838004
methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137003765
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837774
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
methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate (CID 135585870) is methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate is COC(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(N)ccc23)cc1.
What is the InChIKey of methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
The InChIKey is BUEHFAWIHCIFGS-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-29-23(28)15-7-10-17(11-8-15)25-21(14-5-3-2-4-6-14)20-18-12-9-16(24)13-19(18)26-22(20)27/h2-13,26-27H,24H2,1H3/b25-21+.
What are the key properties of methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate is sourced from PubChem (CID 135585870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).