(3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid

C86H107BrN8O5S — CID 159917934

IUPAC(3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.Cc1ccc2c(c1)c(CC(C)C)cn2C.Cc1ccc2c(c1)c(CC(C)C)cn2C.Cc1ccc2c(c1)c(C[C@H](C)C(=O)CBr)cn2C.Cc1ccc2c(c1)c(C[C@H](C)C(=O)O)cn2C.Cc1ccc2c(c1)c(C[C@H](C)c1csc(N)n1)cn2C
InChIInChI=1S/C16H19N3S.C15H18BrNO.C14H17NO2.2C14H19N.C13H15NO2/c1-10-4-5-15-13(6-10)12(8-19(15)3)7-11(2)14-9-20-16(17)18-14;1-10-4-5-14-13(6-10)12(9-17(14)3)7-11(2)15(18)8-16;1-9-4-5-13-12(6-9)11(8-15(13)3)7-10(2)14(16)17;2*1-10(2)7-12-9-15(4)14-6-5-11(3)8-13(12)14;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16/h4-6,8-9,11H,7H2,1-3H3,(H2,17,18);4-6,9,11H,7-8H2,1-3H3;4-6,8,10H,7H2,1-3H3,(H,16,17);2*5-6,8-10H,7H2,1-4H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16)/t2*11-;10-;;;9-/m000..0/s1
InChIKeyNYAIJAHYGGMQJT-WPORUIJXSA-N
MW1444.82 g/mol
LogP20.36
Rot. Bonds17

About (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid

(3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 159917934) has the molecular formula C86H107BrN8O5S and a molecular weight of 1444.82 g/mol. Its IUPAC name is (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
PubChem CID159917934
Molecular FormulaC86H107BrN8O5S
Molecular Weight1444.82 g/mol
Exact Mass1442.73
IUPAC Name(3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.Cc1ccc2c(c1)c(CC(C)C)cn2C.Cc1ccc2c(c1)c(CC(C)C)cn2C.Cc1ccc2c(c1)c(C[C@H](C)C(=O)CBr)cn2C.Cc1ccc2c(c1)c(C[C@H](C)C(=O)O)cn2C.Cc1ccc2c(c1)c(C[C@H](C)c1csc(N)n1)cn2C
InChIInChI=1S/C16H19N3S.C15H18BrNO.C14H17NO2.2C14H19N.C13H15NO2/c1-10-4-5-15-13(6-10)12(8-19(15)3)7-11(2)14-9-20-16(17)18-14;1-10-4-5-14-13(6-10)12(9-17(14)3)7-11(2)15(18)8-16;1-9-4-5-13-12(6-9)11(8-15(13)3)7-10(2)14(16)17;2*1-10(2)7-12-9-15(4)14-6-5-11(3)8-13(12)14;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16/h4-6,8-9,11H,7H2,1-3H3,(H2,17,18);4-6,9,11H,7-8H2,1-3H3;4-6,8,10H,7H2,1-3H3,(H,16,17);2*5-6,8-10H,7H2,1-4H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16)/t2*11-;10-;;;9-/m000..0/s1
InChIKeyNYAIJAHYGGMQJT-WPORUIJXSA-N
XLogP20.36
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.82
LogP ≤ 520.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;[(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)-2-oxobutyl]azaniumylideneazanide;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid;N-methyl-4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine
CID 90873383
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 157431498
4-[(1S)-2-(5-methyl-1H-indol-3-yl)-1-(propan-2-ylamino)ethyl]-1,3-thiazol-2-amine;N-[4-[(1S)-2-(5-methyl-1H-indol-3-yl)-1-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]acetamide;(2S)-3-(5-methyl-1H-indol-3-yl)-2-(propan-2-ylamino)propanamide;3-(5-methyl-1H-indol-3-yl)-2-(propan-2-ylamino)propanoic acid;N-[(1S)-2-(5-methyl-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]propan-2-amine;2-methyl-4-[(2S)-4-methyl-1-(5-methyl-1H-indol-3-yl)pentan-2-yl]-1,3-thiazole
CID 157551668
2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid
CID 159848765
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;methane;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid;N-methyl-4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine
CID 160354911
4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid;4-(1H-indol-3-yl)-4-phenylbutanoic acid;4-phenyl-4-[1-(1,3-thiazol-5-yl)indol-3-yl]butanoic acid;4-phenyl-4-(1-thiophen-2-ylindol-3-yl)butanoic acid
CID 164060587

Frequently Asked Questions

What is the IUPAC name of (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid (CID 159917934) is (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid is Cc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.Cc1ccc2c(c1)c(CC(C)C)cn2C.Cc1ccc2c(c1)c(CC(C)C)cn2C.Cc1ccc2c(c1)c(C[C@H](C)C(=O)CBr)cn2C.Cc1ccc2c(c1)c(C[C@H](C)C(=O)O)cn2C.Cc1ccc2c(c1)c(C[C@H](C)c1csc(N)n1)cn2C.
What is the InChIKey of (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is NYAIJAHYGGMQJT-WPORUIJXSA-N. The full InChI is InChI=1S/C16H19N3S.C15H18BrNO.C14H17NO2.2C14H19N.C13H15NO2/c1-10-4-5-15-13(6-10)12(8-19(15)3)7-11(2)14-9-20-16(17)18-14;1-10-4-5-14-13(6-10)12(9-17(14)3)7-11(2)15(18)8-16;1-9-4-5-13-12(6-9)11(8-15(13)3)7-10(2)14(16)17;2*1-10(2)7-12-9-15(4)14-6-5-11(3)8-13(12)14;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16/h4-6,8-9,11H,7H2,1-3H3,(H2,17,18);4-6,9,11H,7-8H2,1-3H3;4-6,8,10H,7H2,1-3H3,(H,16,17);2*5-6,8-10H,7H2,1-4H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16)/t2*11-;10-;;;9-/m000..0/s1.
What are the key properties of (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
(3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 1444.82 g/mol, XLogP of 20.36, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 159917934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).