2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile

C100H84ClN13O11S2 — CID 161314105

About 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile

2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile (PubChem CID 161314105) has the molecular formula C100H84ClN13O11S2 and a molecular weight of 1743.44 g/mol. Its IUPAC name is 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile
• PubChem CID: 161314105
• Molecular Formula: C100H84ClN13O11S2
• Molecular Weight: 1743.44 g/mol
• Exact Mass: 1741.55
• IUPAC Name: 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile
• SMILES: CCn1c(-c2cc(C)cs2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(O)c(NC(=O)CCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3oc(=O)[nH]c3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc3c2sc2ccccc23)c(C#N)c2ccc(OC)cc21
• InChI: InChI=1S/C24H18N2OS.C20H18ClN3O3.C20H17N3O3.C19H15N3O3.C17H16N2OS/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;1-3-24-17-9-13(27-2)5-6-14(17)15(11-22)20(24)12-4-7-18(25)16(8-12)23-19(26)10-21;1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-17-15(8-11)21-19(23)25-17;1-4-19-15-8-12(20-3)5-6-13(15)14(9-18)17(19)16-7-11(2)10-21-16/h4-13H,3H2,1-2H3;4-9,25H,3,10H2,1-2H3,(H,23,26);4-9H,3,11H2,1-2H3,(H,22,24);4-9H,3H2,1-2H3,(H,21,23);5-8,10H,4H2,1-3H3
• InChIKey: VJGSDDMBTBARIK-UHFFFAOYSA-N
• XLogP: 22.43
• TPSA: 323.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.44
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?

The IUPAC name of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile (CID 161314105) is 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile.

What is the SMILES notation for 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?

The canonical SMILES for 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile is CCn1c(-c2cc(C)cs2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(O)c(NC(=O)CCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3oc(=O)[nH]c3c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc3c2sc2ccccc23)c(C#N)c2ccc(OC)cc21.

What is the InChIKey of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?

The InChIKey is VJGSDDMBTBARIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2OS.C20H18ClN3O3.C20H17N3O3.C19H15N3O3.C17H16N2OS/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;1-3-24-17-9-13(27-2)5-6-14(17)15(11-22)20(24)12-4-7-18(25)16(8-12)23-19(26)10-21;1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18;1-3-22-16-9-12(24-2)5-6-13(16)14(10-20)18(22)11-4-7-17-15(8-11)21-19(23)25-17;1-4-19-15-8-12(20-3)5-6-13(15)14(9-18)17(19)16-7-11(2)10-21-16/h4-13H,3H2,1-2H3;4-9,25H,3,10H2,1-2H3,(H,23,26);4-9H,3,11H2,1-2H3,(H,22,24);4-9H,3H2,1-2H3,(H,21,23);5-8,10H,4H2,1-3H3.

What are the key properties of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile?

2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile has a molecular weight of 1743.44 g/mol, XLogP of 22.43, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile is sourced from PubChem (CID 161314105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).