ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate

C23H19N3O5 — CID 71694794

IUPACethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)n(C)c2cc(-c3cccnc3)c(O)cc12
InChIInChI=1S/C23H19N3O5/c1-3-31-23(28)21-18-12-20(27)17(15-5-4-10-24-13-15)11-19(18)25(2)22(21)14-6-8-16(9-7-14)26(29)30/h4-13,27H,3H2,1-2H3
InChIKeyWYXSVAGBRSROPY-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.70
Rot. Bonds5

About ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate

ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate (PubChem CID 71694794) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate
PubChem CID71694794
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Nameethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)n(C)c2cc(-c3cccnc3)c(O)cc12
InChIInChI=1S/C23H19N3O5/c1-3-31-23(28)21-18-12-20(27)17(15-5-4-10-24-13-15)11-19(18)25(2)22(21)14-6-8-16(9-7-14)26(29)30/h4-13,27H,3H2,1-2H3
InChIKeyWYXSVAGBRSROPY-UHFFFAOYSA-N
XLogP4.70
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methoxy-1-methyl-2-phenyl-6-pyridin-3-ylindole-3-carboxylate
CID 71694793
ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate
CID 71033051
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 4-nitro-3-pyridin-3-ylbenzoate
CID 46317733
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931475
CID 53243292
CID 53243292
ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
CID 11335734

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate (CID 71694794) is ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)n(C)c2cc(-c3cccnc3)c(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate?
The InChIKey is WYXSVAGBRSROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-3-31-23(28)21-18-12-20(27)17(15-5-4-10-24-13-15)11-19(18)25(2)22(21)14-6-8-16(9-7-14)26(29)30/h4-13,27H,3H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate?
ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate is sourced from PubChem (CID 71694794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).