tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride

C86H93BrCl4F4N6O18 — CID 157228242

IUPACtert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2C(C)=O.Cl.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C26H24ClF2N3O5.C18H21NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2.2ClH/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-8-12(17(22)23-5)6-7-13(14)15;1-8(14)11-5-3-9-7-10(13(15)16-2)4-6-12(9)11;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7;;/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;4-7H,3H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2-3,5-7H,4H2,1H3;4H2,1-3H3;2*1H/t17-,22+;;;8-,10+;;;;/m1..1..../s1
InChIKeyWUSJULVKOFNGAZ-GBHNALJFSA-N
MW1796.42 g/mol
LogP15.06
Rot. Bonds18

About tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride

tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride (PubChem CID 157228242) has the molecular formula C86H93BrCl4F4N6O18 and a molecular weight of 1796.42 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride
PubChem CID157228242
Molecular FormulaC86H93BrCl4F4N6O18
Molecular Weight1796.42 g/mol
Exact Mass1792.44
IUPAC Nametert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2C(C)=O.Cl.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C26H24ClF2N3O5.C18H21NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2.2ClH/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-8-12(17(22)23-5)6-7-13(14)15;1-8(14)11-5-3-9-7-10(13(15)16-2)4-6-12(9)11;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7;;/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;4-7H,3H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2-3,5-7H,4H2,1H3;4H2,1-3H3;2*1H/t17-,22+;;;8-,10+;;;;/m1..1..../s1
InChIKeyWUSJULVKOFNGAZ-GBHNALJFSA-N
XLogP15.06
TPSA309.41 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.42
LogP ≤ 515.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride with MolForge

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Related Compounds

Methyl 3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-6-carboxylate
CID 68283356
methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate
CID 68284011
Methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate
CID 77462429
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one
CID 157523495
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one
CID 158209736
dipotassium;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;oxido formate;2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 158313578
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one
CID 158326990
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one
CID 159635123
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;methane
CID 160316952
1-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzene;tert-butyl 2-bromoacetate;2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-methoxycarbonylindol-1-yl]acetic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 161807955
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one
CID 162062831
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one
CID 162081880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride?
The IUPAC name of tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride (CID 157228242) is tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride.
What is the SMILES notation for tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride?
The canonical SMILES for tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride is CC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2C(C)=O.Cl.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride?
The InChIKey is WUSJULVKOFNGAZ-GBHNALJFSA-N. The full InChI is InChI=1S/C26H24ClF2N3O5.C18H21NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2.2ClH/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-8-12(17(22)23-5)6-7-13(14)15;1-8(14)11-5-3-9-7-10(13(15)16-2)4-6-12(9)11;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7;;/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;4-7H,3H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2-3,5-7H,4H2,1H3;4H2,1-3H3;2*1H/t17-,22+;;;8-,10+;;;;/m1..1..../s1.
What are the key properties of tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride?
tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride has a molecular weight of 1796.42 g/mol, XLogP of 15.06, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate;dihydrochloride is sourced from PubChem (CID 157228242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).