3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one

C59H62F6N6O6 — CID 158346067

IUPAC3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one
SMILESCC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F.CC(=O)c1c(C)n(C)c2ccccc12.COc1ccc2[nH]cc(CC(N)C(C)=O)c2c1.Cc1c[nH]c2ccc(CO)cc12.Cc1ccc2[nH]cc(C(C)C(F)(F)F)c2c1
InChIInChI=1S/C13H16N2O2.C12H10F3NO2.C12H12F3N.C12H13NO.C10H11NO/c1-8(16)12(14)5-9-7-15-13-4-3-10(17-2)6-11(9)13;1-7(17)11(18,12(13,14)15)9-6-16-10-5-3-2-4-8(9)10;1-7-3-4-11-9(5-7)10(6-16-11)8(2)12(13,14)15;1-8-12(9(2)14)10-6-4-5-7-11(10)13(8)3;1-7-5-11-10-3-2-8(6-12)4-9(7)10/h3-4,6-7,12,15H,5,14H2,1-2H3;2-6,16,18H,1H3;3-6,8,16H,1-2H3;4-7H,1-3H3;2-5,11-12H,6H2,1H3
InChIKeyGRTBRPCZNMPDSI-UHFFFAOYSA-N
MW1065.17 g/mol
LogP12.94
Rot. Bonds9

About 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one

3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one (PubChem CID 158346067) has the molecular formula C59H62F6N6O6 and a molecular weight of 1065.17 g/mol. Its IUPAC name is 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one
PubChem CID158346067
Molecular FormulaC59H62F6N6O6
Molecular Weight1065.17 g/mol
Exact Mass1064.46
IUPAC Name3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one
SMILESCC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F.CC(=O)c1c(C)n(C)c2ccccc12.COc1ccc2[nH]cc(CC(N)C(C)=O)c2c1.Cc1c[nH]c2ccc(CO)cc12.Cc1ccc2[nH]cc(C(C)C(F)(F)F)c2c1
InChIInChI=1S/C13H16N2O2.C12H10F3NO2.C12H12F3N.C12H13NO.C10H11NO/c1-8(16)12(14)5-9-7-15-13-4-3-10(17-2)6-11(9)13;1-7(17)11(18,12(13,14)15)9-6-16-10-5-3-2-4-8(9)10;1-7-3-4-11-9(5-7)10(6-16-11)8(2)12(13,14)15;1-8-12(9(2)14)10-6-4-5-7-11(10)13(8)3;1-7-5-11-10-3-2-8(6-12)4-9(7)10/h3-4,6-7,12,15H,5,14H2,1-2H3;2-6,16,18H,1H3;3-6,8,16H,1-2H3;4-7H,1-3H3;2-5,11-12H,6H2,1H3
InChIKeyGRTBRPCZNMPDSI-UHFFFAOYSA-N
XLogP12.94
TPSA195.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.17
LogP ≤ 512.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one with MolForge

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Related Compounds

3-[[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 44374024
2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methane;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-pyridin-3-ylpropanoate
CID 157687755
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 157710840
2-(3-ethoxycarbonylindol-1-yl)acetic acid;ethyl 1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylate;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxamide;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylic acid;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 158967652
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159228066
(3R)-3-hydroxy-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-[2-(1H-indol-3-yl)ethyl]indol-2-one;(3R)-3-hydroxy-3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-[2-(1H-indol-3-yl)ethyl]indol-2-one;(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one;(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one;(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one;(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one
CID 159993512
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 160088405
1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 160998674
2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate
CID 161080046
2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-[(1R)-1,2-dihydroxyethyl]indol-3-yl]-2-oxoacetic acid;5-ethenyl-1H-indole;5-[4-(5-ethenylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole-5-carbaldehyde;methyl 2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-ethenylindol-3-yl]-2-oxoacetate
CID 161514121
1,2-Dimethyl-5-phenylpyrrole;3-(1,5-dimethylpyrrol-2-yl)pyridine;5-(1,5-dimethylpyrrol-2-yl)-2-(trifluoromethyl)pyridine;1,2-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrole;5-(5-methylfuran-2-yl)-1,3-dihydroindol-2-one;[4-(5-methylfuran-2-yl)phenyl]methanol;1-methyl-3-(5-methylfuran-2-yl)pyrrole
CID 161773865
1-[(2S)-1-[2-(1-acetylindol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;deuterio(fluoro)methane;2-(1H-indol-3-yl)acetic acid;1-[(2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 162148384

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one?
The IUPAC name of 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one (CID 158346067) is 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one.
What is the SMILES notation for 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one?
The canonical SMILES for 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one is CC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F.CC(=O)c1c(C)n(C)c2ccccc12.COc1ccc2[nH]cc(CC(N)C(C)=O)c2c1.Cc1c[nH]c2ccc(CO)cc12.Cc1ccc2[nH]cc(C(C)C(F)(F)F)c2c1.
What is the InChIKey of 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one?
The InChIKey is GRTBRPCZNMPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C12H10F3NO2.C12H12F3N.C12H13NO.C10H11NO/c1-8(16)12(14)5-9-7-15-13-4-3-10(17-2)6-11(9)13;1-7(17)11(18,12(13,14)15)9-6-16-10-5-3-2-4-8(9)10;1-7-3-4-11-9(5-7)10(6-16-11)8(2)12(13,14)15;1-8-12(9(2)14)10-6-4-5-7-11(10)13(8)3;1-7-5-11-10-3-2-8(6-12)4-9(7)10/h3-4,6-7,12,15H,5,14H2,1-2H3;2-6,16,18H,1H3;3-6,8,16H,1-2H3;4-7H,1-3H3;2-5,11-12H,6H2,1H3.
What are the key properties of 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one?
3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one has a molecular weight of 1065.17 g/mol, XLogP of 12.94, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 158346067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).