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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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).