1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile

C55H46N8O9 — CID 161067557

IUPAC1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(O)c([N+](=O)[O-])c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3oc(=O)[nH]c3c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C19H15N3O3.C18H15N3O4.C18H16N2O2/c1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-17-15(8-11)21-19(23)25-17;1-3-20-15-9-12(25-2)5-6-13(15)14(10-19)18(20)11-4-7-17(22)16(8-11)21(23)24;1-3-20-17-10-14(22-2)8-9-15(17)16(11-19)18(20)12-4-6-13(21)7-5-12/h4-9H,3H2,1-2H3,(H,21,23);4-9,22H,3H2,1-2H3;4-10,21H,3H2,1-2H3
InChIKeyUEFNJKFKKQUPIM-UHFFFAOYSA-N
MW963.02 g/mol
LogP11.38
Rot. Bonds10

About 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile

1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile (PubChem CID 161067557) has the molecular formula C55H46N8O9 and a molecular weight of 963.02 g/mol. Its IUPAC name is 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile
PubChem CID161067557
Molecular FormulaC55H46N8O9
Molecular Weight963.02 g/mol
Exact Mass962.34
IUPAC Name1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(O)c([N+](=O)[O-])c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3oc(=O)[nH]c3c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C19H15N3O3.C18H15N3O4.C18H16N2O2/c1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-17-15(8-11)21-19(23)25-17;1-3-20-15-9-12(25-2)5-6-13(15)14(10-19)18(20)11-4-7-17(22)16(8-11)21(23)24;1-3-20-17-10-14(22-2)8-9-15(17)16(11-19)18(20)12-4-6-13(21)7-5-12/h4-9H,3H2,1-2H3,(H,21,23);4-9,22H,3H2,1-2H3;4-10,21H,3H2,1-2H3
InChIKeyUEFNJKFKKQUPIM-UHFFFAOYSA-N
XLogP11.38
TPSA243.45 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.02
LogP ≤ 511.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile (CID 161067557) is 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile is CCn1c(-c2ccc(O)c([N+](=O)[O-])c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3oc(=O)[nH]c3c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?
The InChIKey is UEFNJKFKKQUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3.C18H15N3O4.C18H16N2O2/c1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-17-15(8-11)21-19(23)25-17;1-3-20-15-9-12(25-2)5-6-13(15)14(10-19)18(20)11-4-7-17(22)16(8-11)21(23)24;1-3-20-17-10-14(22-2)8-9-15(17)16(11-19)18(20)12-4-6-13(21)7-5-12/h4-9H,3H2,1-2H3,(H,21,23);4-9,22H,3H2,1-2H3;4-10,21H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?
1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile has a molecular weight of 963.02 g/mol, XLogP of 11.38, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-hydroxy-3-nitrophenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile is sourced from PubChem (CID 161067557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).