2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile

C58H52ClN9O5 — CID 123649509

About 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile

2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (PubChem CID 123649509) has the molecular formula C58H52ClN9O5 and a molecular weight of 990.56 g/mol. Its IUPAC name is 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
• PubChem CID: 123649509
• Molecular Formula: C58H52ClN9O5
• Molecular Weight: 990.56 g/mol
• Exact Mass: 989.38
• IUPAC Name: 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
• SMILES: CCn1c(-c2ccc(O)c(N)c2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(O)c(NC(=O)CCl)c2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21
• InChI: InChI=1S/C20H18ClN3O2.C20H17N3O2.C18H17N3O/c1-3-24-17-8-12(2)4-6-14(17)15(11-22)20(24)13-5-7-18(25)16(9-13)23-19(26)10-21;1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18;1-3-21-16-8-11(2)4-6-13(16)14(10-19)18(21)12-5-7-17(22)15(20)9-12/h4-9,25H,3,10H2,1-2H3,(H,23,26);4-9H,3,11H2,1-2H3,(H,22,24);4-9,22H,3,20H2,1-2H3
• InChIKey: ZZOYTBHAADVZDM-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 220.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.56
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?

The IUPAC name of 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (CID 123649509) is 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.

What is the SMILES notation for 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?

The canonical SMILES for 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is CCn1c(-c2ccc(O)c(N)c2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(O)c(NC(=O)CCl)c2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21.

What is the InChIKey of 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?

The InChIKey is ZZOYTBHAADVZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2.C20H17N3O2.C18H17N3O/c1-3-24-17-8-12(2)4-6-14(17)15(11-22)20(24)13-5-7-18(25)16(9-13)23-19(26)10-21;1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18;1-3-21-16-8-11(2)4-6-13(16)14(10-19)18(21)12-5-7-17(22)15(20)9-12/h4-9,25H,3,10H2,1-2H3,(H,23,26);4-9H,3,11H2,1-2H3,(H,22,24);4-9,22H,3,20H2,1-2H3.

What are the key properties of 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?

2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile has a molecular weight of 990.56 g/mol, XLogP of 12.03, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is sourced from PubChem (CID 123649509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).