ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate

C26H24N2O5 — CID 135585807

IUPACethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H24N2O5/c1-4-33-26(30)17-10-12-18(13-11-17)27-24(16-8-6-5-7-9-16)23-19-14-21(31-2)22(32-3)15-20(19)28-25(23)29/h5-15,28-29H,4H2,1-3H3/b27-24+
InChIKeyNAYPUNGPDKEMLN-SOYKGTTHSA-N
MW444.49 g/mol
LogP5.24
Rot. Bonds7

About ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate

ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate (PubChem CID 135585807) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
PubChem CID135585807
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H24N2O5/c1-4-33-26(30)17-10-12-18(13-11-17)27-24(16-8-6-5-7-9-16)23-19-14-21(31-2)22(32-3)15-20(19)28-25(23)29/h5-15,28-29H,4H2,1-3H3/b27-24+
InChIKeyNAYPUNGPDKEMLN-SOYKGTTHSA-N
XLogP5.24
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 135585676
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1H-indol-2-ol
CID 135543830
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585820
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
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
methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585870

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate (CID 135585807) is ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
The InChIKey is NAYPUNGPDKEMLN-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-4-33-26(30)17-10-12-18(13-11-17)27-24(16-8-6-5-7-9-16)23-19-14-21(31-2)22(32-3)15-20(19)28-25(23)29/h5-15,28-29H,4H2,1-3H3/b27-24+.
What are the key properties of ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate?
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate has a molecular weight of 444.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate is sourced from PubChem (CID 135585807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).