dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde

C75H91BrF3K2N5O18 — CID 159059748

About dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde

dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde (PubChem CID 159059748) has the molecular formula C75H91BrF3K2N5O18 and a molecular weight of 1566.67 g/mol. Its IUPAC name is dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159059748
• Molecular Formula: C75H91BrF3K2N5O18
• Molecular Weight: 1566.67 g/mol
• Exact Mass: 1564.48
• IUPAC Name: dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(=O)c1c[nH]c2cc(C)ccc12.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(C)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(O)ccc12.CC(C)(C)OC(=O)CBr.Cc1ccc2cc[nH]c2c1.O=CC(F)(F)F.O=CO[O-].[H-].[H][2H].[K+].[K+]
• InChI: InChI=1S/C17H21NO3.C16H19NO4.C12H11NO4.C11H11NO.C9H9N.C6H11BrO2.C2HF3O.CH2O3.CH4.2K.H2.H/c1-11-6-7-13-14(12(2)19)9-18(15(13)8-11)10-16(20)21-17(3,4)5;1-10(18)13-8-17(9-15(20)21-16(2,3)4)14-7-11(19)5-6-12(13)14;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;1-7-3-4-9-10(8(2)13)6-12-11(9)5-7;1-7-2-3-8-4-5-10-9(8)6-7;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;2-1-4-3;;;;;/h6-9H,10H2,1-5H3;5-8,19H,9H2,1-4H3;2-5,15H,6H2,1H3,(H,16,17);3-6,12H,1-2H3;2-6,10H,1H3;4H2,1-3H3;1H;1,3H;1H4;;;1H;/q;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;;;;;1+1
• InChIKey: ZBPMFJGIGPPABY-OUXOYEEMSA-M
• XLogP: 9.08
• TPSA: 337.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.67
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde (CID 159059748) is dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde is C.CC(=O)c1c[nH]c2cc(C)ccc12.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(C)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(O)ccc12.CC(C)(C)OC(=O)CBr.Cc1ccc2cc[nH]c2c1.O=CC(F)(F)F.O=CO[O-].[H-].[H][2H].[K+].[K+].

What is the InChIKey of dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde?

The InChIKey is ZBPMFJGIGPPABY-OUXOYEEMSA-M. The full InChI is InChI=1S/C17H21NO3.C16H19NO4.C12H11NO4.C11H11NO.C9H9N.C6H11BrO2.C2HF3O.CH2O3.CH4.2K.H2.H/c1-11-6-7-13-14(12(2)19)9-18(15(13)8-11)10-16(20)21-17(3,4)5;1-10(18)13-8-17(9-15(20)21-16(2,3)4)14-7-11(19)5-6-12(13)14;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;1-7-3-4-9-10(8(2)13)6-12-11(9)5-7;1-7-2-3-8-4-5-10-9(8)6-7;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;2-1-4-3;;;;;/h6-9H,10H2,1-5H3;5-8,19H,9H2,1-4H3;2-5,15H,6H2,1H3,(H,16,17);3-6,12H,1-2H3;2-6,10H,1H3;4H2,1-3H3;1H;1,3H;1H4;;;1H;/q;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;;;;;1+1;.

What are the key properties of dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde?

dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1566.67 g/mol, XLogP of 9.08, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159059748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).