ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate

C26H25N3O4 — CID 68838914

IUPACethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C)c2c1cc(C)n2Cc1ccc(O)c(-c2cccnc2)c1
InChIInChI=1S/C26H25N3O4/c1-4-33-26(32)25(31)28-22-9-7-16(2)24-21(22)12-17(3)29(24)15-18-8-10-23(30)20(13-18)19-6-5-11-27-14-19/h5-14,30H,4,15H2,1-3H3,(H,28,31)
InChIKeyMZAYCCWIECSHDZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.58
Rot. Bonds5

About ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate

ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate (PubChem CID 68838914) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate
PubChem CID68838914
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Nameethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C)c2c1cc(C)n2Cc1ccc(O)c(-c2cccnc2)c1
InChIInChI=1S/C26H25N3O4/c1-4-33-26(32)25(31)28-22-9-7-16(2)24-21(22)12-17(3)29(24)15-18-8-10-23(30)20(13-18)19-6-5-11-27-14-19/h5-14,30H,4,15H2,1-3H3,(H,28,31)
InChIKeyMZAYCCWIECSHDZ-UHFFFAOYSA-N
XLogP4.58
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate (CID 68838914) is ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(C)c2c1cc(C)n2Cc1ccc(O)c(-c2cccnc2)c1.
What is the InChIKey of ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate?
The InChIKey is MZAYCCWIECSHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-4-33-26(32)25(31)28-22-9-7-16(2)24-21(22)12-17(3)29(24)15-18-8-10-23(30)20(13-18)19-6-5-11-27-14-19/h5-14,30H,4,15H2,1-3H3,(H,28,31).
What are the key properties of ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate?
ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate has a molecular weight of 443.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-hydroxy-3-pyridin-3-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetate is sourced from PubChem (CID 68838914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).