2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile

C100H83N13O12S — CID 159335306

IUPAC2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
SMILESCCn1c(-c2ccc3[nH]c(=O)oc3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)oc(=O)n3C)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc3c2oc2ccccc23)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccs2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C24H18N2O2.C21H19N3O3.C20H17N3O3.C19H15N3O3.C16H14N2OS/c1-3-26-21-13-15(27-2)11-12-16(21)20(14-25)23(26)19-9-6-8-18-17-7-4-5-10-22(17)28-24(18)19;1-4-24-17-10-14(26-3)6-7-15(17)16(11-22)21(24)13-5-8-19-18(9-13)23(2)20(25)12-27-19;1-4-23-17-10-13(25-3)6-7-14(17)15(11-21)19(23)12-5-8-16-18(9-12)26-20(24)22(16)2;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-15-17(8-11)25-19(23)21-15;1-3-18-14-9-11(19-2)6-7-12(14)13(10-17)16(18)15-5-4-8-20-15/h4-13H,3H2,1-2H3;5-10H,4,12H2,1-3H3;5-10H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,21,23);4-9H,3H2,1-2H3
InChIKeyLFLMWQRQOHOUQZ-UHFFFAOYSA-N
MW1690.91 g/mol
LogP21.24
Rot. Bonds15

About 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile

2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile (PubChem CID 159335306) has the molecular formula C100H83N13O12S and a molecular weight of 1690.91 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
PubChem CID159335306
Molecular FormulaC100H83N13O12S
Molecular Weight1690.91 g/mol
Exact Mass1689.60
IUPAC Name2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
SMILESCCn1c(-c2ccc3[nH]c(=O)oc3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)oc(=O)n3C)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc3c2oc2ccccc23)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccs2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C24H18N2O2.C21H19N3O3.C20H17N3O3.C19H15N3O3.C16H14N2OS/c1-3-26-21-13-15(27-2)11-12-16(21)20(14-25)23(26)19-9-6-8-18-17-7-4-5-10-22(17)28-24(18)19;1-4-24-17-10-14(26-3)6-7-15(17)16(11-22)21(24)13-5-8-19-18(9-13)23(2)20(25)12-27-19;1-4-23-17-10-13(25-3)6-7-14(17)15(11-21)19(23)12-5-8-16-18(9-12)26-20(24)22(16)2;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-15-17(8-11)25-19(23)21-15;1-3-18-14-9-11(19-2)6-7-12(14)13(10-17)16(18)15-5-4-8-20-15/h4-13H,3H2,1-2H3;5-10H,4,12H2,1-3H3;5-10H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,21,23);4-9H,3H2,1-2H3
InChIKeyLFLMWQRQOHOUQZ-UHFFFAOYSA-N
XLogP21.24
TPSA313.57 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms126
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.91
LogP ≤ 521.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Analyze 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
The IUPAC name of 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile (CID 159335306) is 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile.
What is the SMILES notation for 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
The canonical SMILES for 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile is CCn1c(-c2ccc3[nH]c(=O)oc3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)oc(=O)n3C)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc3c2oc2ccccc23)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccs2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
The InChIKey is LFLMWQRQOHOUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2.C21H19N3O3.C20H17N3O3.C19H15N3O3.C16H14N2OS/c1-3-26-21-13-15(27-2)11-12-16(21)20(14-25)23(26)19-9-6-8-18-17-7-4-5-10-22(17)28-24(18)19;1-4-24-17-10-14(26-3)6-7-15(17)16(11-22)21(24)13-5-8-19-18(9-13)23(2)20(25)12-27-19;1-4-23-17-10-13(25-3)6-7-14(17)15(11-21)19(23)12-5-8-16-18(9-12)26-20(24)22(16)2;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-15-17(8-11)25-19(23)21-15;1-3-18-14-9-11(19-2)6-7-12(14)13(10-17)16(18)15-5-4-8-20-15/h4-13H,3H2,1-2H3;5-10H,4,12H2,1-3H3;5-10H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,21,23);4-9H,3H2,1-2H3.
What are the key properties of 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile?
2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile has a molecular weight of 1690.91 g/mol, XLogP of 21.24, 15 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile is sourced from PubChem (CID 159335306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).