2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C83H73Br6F11N6O14 — CID 159659072

IUPAC2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESBrc1ccc2c(c1)CC=C2.CC(=O)C1=CCc2cc(Br)ccc21.CC(=O)c1cn(CC(=O)O)c2cc(Br)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)CBr.N#Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccc(Br)cc32)c1F.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H18BrF5N4O3.C16H18BrNO3.C12H10BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C4F6O2/c26-15-4-5-17-18(23(37)25(29,30)31)11-34(19(17)6-15)12-21(36)35-10-16(27)7-20(35)24(38)33-9-14-3-1-2-13(8-32)22(14)28;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-7-11(17)5-6-12(13)14;1-7(15)10-5-14(6-12(16)17)11-4-8(13)2-3-9(10)11;1-7(13)10-4-2-8-6-9(12)3-5-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,11,16,20H,7,9-10,12H2,(H,33,38);5-8H,9H2,1-4H3;2-5H,6H2,1H3,(H,16,17);3-6H,2H2,1H3;1-2,4-6H,3H2;4H2,1-3H3;/t16-,20+;;;;;;/m1....../s1
InChIKeyMSOGLAJJBPMFLT-QCQRDMIUSA-N
MW2066.93 g/mol
LogP20.02
Rot. Bonds15

About 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159659072) has the molecular formula C83H73Br6F11N6O14 and a molecular weight of 2066.93 g/mol. Its IUPAC name is 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159659072
Molecular FormulaC83H73Br6F11N6O14
Molecular Weight2066.93 g/mol
Exact Mass2060.01
IUPAC Name2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESBrc1ccc2c(c1)CC=C2.CC(=O)C1=CCc2cc(Br)ccc21.CC(=O)c1cn(CC(=O)O)c2cc(Br)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)CBr.N#Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccc(Br)cc32)c1F.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H18BrF5N4O3.C16H18BrNO3.C12H10BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C4F6O2/c26-15-4-5-17-18(23(37)25(29,30)31)11-34(19(17)6-15)12-21(36)35-10-16(27)7-20(35)24(38)33-9-14-3-1-2-13(8-32)22(14)28;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-7-11(17)5-6-12(13)14;1-7(15)10-5-14(6-12(16)17)11-4-8(13)2-3-9(10)11;1-7(13)10-4-2-8-6-9(12)3-5-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,11,16,20H,7,9-10,12H2,(H,33,38);5-8H,9H2,1-4H3;2-5H,6H2,1H3,(H,16,17);3-6H,2H2,1H3;1-2,4-6H,3H2;4H2,1-3H3;/t16-,20+;;;;;;/m1....../s1
InChIKeyMSOGLAJJBPMFLT-QCQRDMIUSA-N
XLogP20.02
TPSA280.31 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.93
LogP ≤ 520.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;6-bromo-5-fluoro-1H-indene;1-(5-bromo-6-fluoro-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium
CID 158635709
2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;6-bromo-5-fluoro-1H-indene;1-(5-bromo-6-fluoro-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium
CID 158799953
CID 159133328
CID 159133328
dipotassium;azane;2-(5-bromo-3-carbamoylindol-1-yl)acetic acid;5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;5-bromo-1H-indole-3-carbonitrile;5-bromo-1H-indole-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-(5-bromo-3-carbamoylindol-1-yl)acetate;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;hydrogen peroxide;oxido formate;hydrate
CID 159710980
2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetic acid;6-bromo-5-fluoro-1H-indene;1-(5-bromo-6-fluoro-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetate;tert-butyl 2-bromoacetate
CID 161932105

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159659072) is 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is Brc1ccc2c(c1)CC=C2.CC(=O)C1=CCc2cc(Br)ccc21.CC(=O)c1cn(CC(=O)O)c2cc(Br)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)CBr.N#Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccc(Br)cc32)c1F.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is MSOGLAJJBPMFLT-QCQRDMIUSA-N. The full InChI is InChI=1S/C25H18BrF5N4O3.C16H18BrNO3.C12H10BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C4F6O2/c26-15-4-5-17-18(23(37)25(29,30)31)11-34(19(17)6-15)12-21(36)35-10-16(27)7-20(35)24(38)33-9-14-3-1-2-13(8-32)22(14)28;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-7-11(17)5-6-12(13)14;1-7(15)10-5-14(6-12(16)17)11-4-8(13)2-3-9(10)11;1-7(13)10-4-2-8-6-9(12)3-5-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,11,16,20H,7,9-10,12H2,(H,33,38);5-8H,9H2,1-4H3;2-5H,6H2,1H3,(H,16,17);3-6H,2H2,1H3;1-2,4-6H,3H2;4H2,1-3H3;/t16-,20+;;;;;;/m1....../s1.
What are the key properties of 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 2066.93 g/mol, XLogP of 20.02, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-bromoindol-1-yl)acetic acid;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-N-[(3-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159659072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).