(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

C68H79BrN10O7S — CID 90873383

About (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

(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 (PubChem CID 90873383) has the molecular formula C68H79BrN10O7S and a molecular weight of 1260.41 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90873383
• Molecular Formula: C68H79BrN10O7S
• Molecular Weight: 1260.41 g/mol
• Exact Mass: 1258.50
• IUPAC Name: (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
• SMILES: CNc1nc([C@@H](C)Cc2c[nH]c3ccc(C)cc23)cs1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)CBr)c2c1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)C[NH+]=[N-])c2c1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
• InChI: InChI=1S/C16H19N3S.C14H16BrNO.C14H17N3O.C13H15NO2.C11H12N2O3/c1-10-4-5-14-13(6-10)12(8-18-14)7-11(2)15-9-20-16(17-3)19-15;1-9-3-4-13-12(5-9)11(8-16-13)6-10(2)14(17)7-15;1-9-3-4-13-12(5-9)11(7-16-13)6-10(2)14(18)8-17-15;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h4-6,8-9,11,18H,7H2,1-3H3,(H,17,19);3-5,8,10,16H,6-7H2,1-2H3;3-5,7,10,16-17H,6,8H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t11-;2*10-;2*9-/m00000/s1
• InChIKey: SCZJSAZQRNDTKB-MADSWZNWSA-N
• XLogP: 12.83
• TPSA: 295.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.41
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CNc1nc([C@@H](C)Cc2c[nH]c3ccc(C)cc23)cs1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)CBr)c2c1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)C[NH+]=[N-])c2c1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.

What is the InChIKey of (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?

The InChIKey is SCZJSAZQRNDTKB-MADSWZNWSA-N. The full InChI is InChI=1S/C16H19N3S.C14H16BrNO.C14H17N3O.C13H15NO2.C11H12N2O3/c1-10-4-5-14-13(6-10)12(8-18-14)7-11(2)15-9-20-16(17-3)19-15;1-9-3-4-13-12(5-9)11(8-16-13)6-10(2)14(17)7-15;1-9-3-4-13-12(5-9)11(7-16-13)6-10(2)14(18)8-17-15;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h4-6,8-9,11,18H,7H2,1-3H3,(H,17,19);3-5,8,10,16H,6-7H2,1-2H3;3-5,7,10,16-17H,6,8H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t11-;2*10-;2*9-/m00000/s1.

What are the key properties of (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?

(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 has a molecular weight of 1260.41 g/mol, XLogP of 12.83, 19 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90873383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).