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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone

C91H96BrN3O17 — CID 158322587

IUPAC2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone
SMILESC1=Cc2ccc(OCc3ccccc3)cc2C1.CC(=O)C1=CCc2cc(OCc3ccccc3)ccc21.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12.CC(C)(C)OC(=O)CBr
InChIInChI=1S/C23H25NO4.C18H16O2.C16H19NO4.C16H14O.C12H11NO4.C6H11BrO2/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17;1-13(19)17-9-7-15-11-16(8-10-18(15)17)20-12-14-5-3-2-4-6-14;1-10(18)13-8-17(9-15(20)21-16(2,3)4)14-7-11(19)5-6-12(13)14;1-2-5-13(6-3-1)12-17-16-10-9-14-7-4-8-15(14)11-16;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;1-6(2,3)9-5(8)4-7/h5-13H,14-15H2,1-4H3;2-6,8-11H,7,12H2,1H3;5-8,19H,9H2,1-4H3;1-7,9-11H,8,12H2;2-5,15H,6H2,1H3,(H,16,17);4H2,1-3H3
InChIKeyGPAKGXLLXJHGAH-UHFFFAOYSA-N
MW1583.68 g/mol
LogP18.64
Rot. Bonds20

About 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone

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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone (PubChem CID 158322587) has the molecular formula C91H96BrN3O17 and a molecular weight of 1583.68 g/mol. Its IUPAC name is 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone
PubChem CID158322587
Molecular FormulaC91H96BrN3O17
Molecular Weight1583.68 g/mol
Exact Mass1581.59
IUPAC Name2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone
SMILESC1=Cc2ccc(OCc3ccccc3)cc2C1.CC(=O)C1=CCc2cc(OCc3ccccc3)ccc21.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12.CC(C)(C)OC(=O)CBr
InChIInChI=1S/C23H25NO4.C18H16O2.C16H19NO4.C16H14O.C12H11NO4.C6H11BrO2/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17;1-13(19)17-9-7-15-11-16(8-10-18(15)17)20-12-14-5-3-2-4-6-14;1-10(18)13-8-17(9-15(20)21-16(2,3)4)14-7-11(19)5-6-12(13)14;1-2-5-13(6-3-1)12-17-16-10-9-14-7-4-8-15(14)11-16;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;1-6(2,3)9-5(8)4-7/h5-13H,14-15H2,1-4H3;2-6,8-11H,7,12H2,1H3;5-8,19H,9H2,1-4H3;1-7,9-11H,8,12H2;2-5,15H,6H2,1H3,(H,16,17);4H2,1-3H3
InChIKeyGPAKGXLLXJHGAH-UHFFFAOYSA-N
XLogP18.64
TPSA267.42 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001583.68
LogP ≤ 518.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone with MolForge

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Related Compounds

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
(3-Acetyl-6-benzyloxy-indol-1-yl)-acetic acid
CID 68284220
3-[4-[9-(Carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
CID 69402742
2-[2-[4-[3-[3-[2-[4-(3-Hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid
CID 87814246
1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-6-methoxyindole-3-carboxylic acid
CID 87818316
1-Benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid
CID 91014465
1-Benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid
CID 91153107
tert-butyl 2-(3-acetyl-6-(benzyloxy)-1H-indol-1-yl)acetate
CID 118322237
2-[3-(Diphenylcarbamoyl)-6-phenylmethoxyindol-1-yl]benzoic acid
CID 121362684
4-(3-Acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid
CID 123827402
Tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane
CID 144912094
tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid
CID 157319905

Frequently Asked Questions

What is the IUPAC name of 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone?
The IUPAC name of 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone (CID 158322587) is 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone.
What is the SMILES notation for 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone?
The canonical SMILES for 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone is C1=Cc2ccc(OCc3ccccc3)cc2C1.CC(=O)C1=CCc2cc(OCc3ccccc3)ccc21.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(O)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12.CC(C)(C)OC(=O)CBr.
What is the InChIKey of 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone?
The InChIKey is GPAKGXLLXJHGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4.C18H16O2.C16H19NO4.C16H14O.C12H11NO4.C6H11BrO2/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17;1-13(19)17-9-7-15-11-16(8-10-18(15)17)20-12-14-5-3-2-4-6-14;1-10(18)13-8-17(9-15(20)21-16(2,3)4)14-7-11(19)5-6-12(13)14;1-2-5-13(6-3-1)12-17-16-10-9-14-7-4-8-15(14)11-16;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;1-6(2,3)9-5(8)4-7/h5-13H,14-15H2,1-4H3;2-6,8-11H,7,12H2,1H3;5-8,19H,9H2,1-4H3;1-7,9-11H,8,12H2;2-5,15H,6H2,1H3,(H,16,17);4H2,1-3H3.
What are the key properties of 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone?
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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone has a molecular weight of 1583.68 g/mol, XLogP of 18.64, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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-phenylmethoxyindol-1-yl)acetate;tert-butyl 2-bromoacetate;6-phenylmethoxy-1H-indene;1-(5-phenylmethoxy-3H-inden-1-yl)ethanone is sourced from PubChem (CID 158322587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).