3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol

C84H96BrF6N7O13 — CID 162059794

IUPAC3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol
SMILESCC(C=O)Cc1c[nH]c2ccc(F)cc12.CC(CBr)Cc1c[nH]c2ccc(F)cc12.CC(CO)Cc1c[nH]c2ccc(F)cc12.CC(Cc1c[nH]c2ccc(F)cc12)(C(=O)O)C(=O)O.CCOC(=O)C(C)(Cc1c[nH]c2ccc(F)cc12)C(=O)OCC.CCOC(=O)C(C)C(C)=O.CN(C)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C17H20FNO4.C13H12FNO4.C12H13BrFN.C12H14FNO.C12H12FNO.C11H13FN2.C7H12O3/c1-4-22-15(20)17(3,16(21)23-5-2)9-11-10-19-14-7-6-12(18)8-13(11)14;1-13(11(16)17,12(18)19)5-7-6-15-10-3-2-8(14)4-9(7)10;1-8(6-13)4-9-7-15-12-3-2-10(14)5-11(9)12;2*1-8(7-15)4-9-6-14-12-3-2-10(13)5-11(9)12;1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11;1-4-10-7(9)5(2)6(3)8/h6-8,10,19H,4-5,9H2,1-3H3;2-4,6,15H,5H2,1H3,(H,16,17)(H,18,19);2-3,5,7-8,15H,4,6H2,1H3;2-3,5-6,8,14-15H,4,7H2,1H3;2-3,5-8,14H,4H2,1H3;3-6,13H,7H2,1-2H3;5H,4H2,1-3H3
InChIKeyYZRFRRXQZZXLKT-UHFFFAOYSA-N
MW1605.62 g/mol
LogP17.19
Rot. Bonds24

About 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol

3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol (PubChem CID 162059794) has the molecular formula C84H96BrF6N7O13 and a molecular weight of 1605.62 g/mol. Its IUPAC name is 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol
PubChem CID162059794
Molecular FormulaC84H96BrF6N7O13
Molecular Weight1605.62 g/mol
Exact Mass1603.62
IUPAC Name3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol
SMILESCC(C=O)Cc1c[nH]c2ccc(F)cc12.CC(CBr)Cc1c[nH]c2ccc(F)cc12.CC(CO)Cc1c[nH]c2ccc(F)cc12.CC(Cc1c[nH]c2ccc(F)cc12)(C(=O)O)C(=O)O.CCOC(=O)C(C)(Cc1c[nH]c2ccc(F)cc12)C(=O)OCC.CCOC(=O)C(C)C(C)=O.CN(C)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C17H20FNO4.C13H12FNO4.C12H13BrFN.C12H14FNO.C12H12FNO.C11H13FN2.C7H12O3/c1-4-22-15(20)17(3,16(21)23-5-2)9-11-10-19-14-7-6-12(18)8-13(11)14;1-13(11(16)17,12(18)19)5-7-6-15-10-3-2-8(14)4-9(7)10;1-8(6-13)4-9-7-15-12-3-2-10(14)5-11(9)12;2*1-8(7-15)4-9-6-14-12-3-2-10(13)5-11(9)12;1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11;1-4-10-7(9)5(2)6(3)8/h6-8,10,19H,4-5,9H2,1-3H3;2-4,6,15H,5H2,1H3,(H,16,17)(H,18,19);2-3,5,7-8,15H,4,6H2,1H3;2-3,5-6,8,14-15H,4,7H2,1H3;2-3,5-8,14H,4H2,1H3;3-6,13H,7H2,1-2H3;5H,4H2,1-3H3
InChIKeyYZRFRRXQZZXLKT-UHFFFAOYSA-N
XLogP17.19
TPSA305.85 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001605.62
LogP ≤ 517.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol with MolForge

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Related Compounds

diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride
CID 157260747
(5S)-5-amino-2-[(3,4-difluorophenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoic acid;(5S)-5-amino-2-[(3,4-difluorophenyl)methyl]-4-oxohexanoic acid;5-amino-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoic acid;(5R,6S)-5-amino-2-[(2-fluorophenyl)methyl]-6-hydroxy-4-oxoheptanoic acid;(5S)-5-amino-2-[(2-fluorophenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoic acid;2-[(2-fluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
CID 157598043
ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate
CID 158509619
(3S)-3-amino-4-(4-fluoro-1H-indol-3-yl)butan-2-one;(2S)-2-amino-3-(7-fluoro-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;2,4-dimethyl-1H-pyrrole;2,5-dimethyl-1H-pyrrole;(2E)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3,5-dimethylpyrrole;1H-indole;1H-pyrrole;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
CID 158574816
acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole
CID 158802967
H-DL-aMeTrp(5-F)-OH.H-DL-aMeTrp(6-F)-OH.H-DL-Trp(2-F)-OH.H-DL-Trp(7-F)-OH.H-DL-Trp(4-F)-OH.H-DL-Trp(6-F)-OH.H-DL-Trp(5-F)-OH
CID 158847751
4-cyclopentyl-2-(1H-indol-3-yl)butanoic acid;3-cyclopentyl-2-(1H-indol-3-yl)propanoic acid;2-(1H-indol-3-yl)-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]butanoic acid;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 158944520
acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159273008
acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid
CID 159339551
1-[3-amino-4-(1H-indol-3-yl)-2-oxobutyl]cyclohexane-1-carboxylic acid;1-[3-amino-4-(1H-indol-3-yl)-2-oxobutyl]cyclopentane-1-carboxylic acid;ethyl 1-[3-amino-4-(1H-indol-3-yl)-2-oxobutyl]cyclopropane-1-carboxylate;methyl 1-[3-amino-4-(1H-indol-3-yl)-2-oxobutyl]cyclohexane-1-carboxylate;methyl 1-[3-amino-4-(1H-indol-3-yl)-2-oxobutyl]cyclopentane-1-carboxylate
CID 159372406
acetic acid;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159558046
2-(1H-indol-3-yl)acetic acid;bis(3-(4-methoxy-2-methylbut-3-en-2-yl)-1-methylindole);bis(methyl 2-(1H-indol-3-yl)acetate);3-methyl-3-(1-methylindol-3-yl)butanal;bis(2-methyl-2-(1-methylindol-3-yl)propanal);bis(methyl 2-(1-methylindol-3-yl)propanoate);bis(2-methyl-2-(1-methylindol-3-yl)propan-1-ol);bis(methyl 2-methyl-2-(1-methylindol-3-yl)propanoate);phenyl(propan-2-ylidene)phosphane
CID 159625407

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol?
The IUPAC name of 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol (CID 162059794) is 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol is CC(C=O)Cc1c[nH]c2ccc(F)cc12.CC(CBr)Cc1c[nH]c2ccc(F)cc12.CC(CO)Cc1c[nH]c2ccc(F)cc12.CC(Cc1c[nH]c2ccc(F)cc12)(C(=O)O)C(=O)O.CCOC(=O)C(C)(Cc1c[nH]c2ccc(F)cc12)C(=O)OCC.CCOC(=O)C(C)C(C)=O.CN(C)Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol?
The InChIKey is YZRFRRXQZZXLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4.C13H12FNO4.C12H13BrFN.C12H14FNO.C12H12FNO.C11H13FN2.C7H12O3/c1-4-22-15(20)17(3,16(21)23-5-2)9-11-10-19-14-7-6-12(18)8-13(11)14;1-13(11(16)17,12(18)19)5-7-6-15-10-3-2-8(14)4-9(7)10;1-8(6-13)4-9-7-15-12-3-2-10(14)5-11(9)12;2*1-8(7-15)4-9-6-14-12-3-2-10(13)5-11(9)12;1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11;1-4-10-7(9)5(2)6(3)8/h6-8,10,19H,4-5,9H2,1-3H3;2-4,6,15H,5H2,1H3,(H,16,17)(H,18,19);2-3,5,7-8,15H,4,6H2,1H3;2-3,5-6,8,14-15H,4,7H2,1H3;2-3,5-8,14H,4H2,1H3;3-6,13H,7H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol?
3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol has a molecular weight of 1605.62 g/mol, XLogP of 17.19, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylpropyl)-5-fluoro-1H-indole;diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate;ethyl 2-methyl-3-oxobutanoate;1-(5-fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine;2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioic acid;3-(5-fluoro-1H-indol-3-yl)-2-methylpropanal;3-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 162059794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).