2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

C70H72Cl5N9O19 — CID 157124472

About 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride (PubChem CID 157124472) has the molecular formula C70H72Cl5N9O19 and a molecular weight of 1520.65 g/mol. Its IUPAC name is 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
• PubChem CID: 157124472
• Molecular Formula: C70H72Cl5N9O19
• Molecular Weight: 1520.65 g/mol
• Exact Mass: 1517.34
• IUPAC Name: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
• SMILES: CN.COC(=O)C(N)Cc1c[nH]c2ccc(O)cc12.COC(=O)[C@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc3c(c2)OCO3)N1.COC(=O)[C@H]1Cc2c([nH]c3ccc(OC(=O)CCl)cc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl.Cl.NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.O=C(Cl)CCl
• InChI: InChI=1S/C24H20Cl2N2O7.C20H18N2O5.C12H14N2O3.C11H12N2O3.C2H2Cl2O.CH5N.ClH/c1-32-24(31)17-8-15-14-7-13(35-21(30)10-26)3-4-16(14)27-22(15)23(28(17)20(29)9-25)12-2-5-18-19(6-12)34-11-33-18;1-25-20(24)15-8-13-12-7-11(23)3-4-14(12)21-19(13)18(22-15)10-2-5-16-17(6-10)27-9-26-16;1-17-12(16)10(13)4-7-6-14-11-3-2-8(15)5-9(7)11;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;3-1-2(4)5;1-2;/h2-7,17,23,27H,8-11H2,1H3;2-7,15,18,21-23H,8-9H2,1H3;2-3,5-6,10,14-15H,4,13H2,1H3;1-2,4-5,9,13-14H,3,12H2,(H,15,16);1H2;2H2,1H3;1H/t17-,23-;15-,18-;;;;;/m11...../s1
• InChIKey: PQPLZNCLKPEAJK-NLTIQMQESA-N
• XLogP: 8.41
• TPSA: 430.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1520.65
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?

The IUPAC name of 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride (CID 157124472) is 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride.

What is the SMILES notation for 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?

The canonical SMILES for 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride is CN.COC(=O)C(N)Cc1c[nH]c2ccc(O)cc12.COC(=O)[C@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc3c(c2)OCO3)N1.COC(=O)[C@H]1Cc2c([nH]c3ccc(OC(=O)CCl)cc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl.Cl.NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.O=C(Cl)CCl.

What is the InChIKey of 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?

The InChIKey is PQPLZNCLKPEAJK-NLTIQMQESA-N. The full InChI is InChI=1S/C24H20Cl2N2O7.C20H18N2O5.C12H14N2O3.C11H12N2O3.C2H2Cl2O.CH5N.ClH/c1-32-24(31)17-8-15-14-7-13(35-21(30)10-26)3-4-16(14)27-22(15)23(28(17)20(29)9-25)12-2-5-18-19(6-12)34-11-33-18;1-25-20(24)15-8-13-12-7-11(23)3-4-14(12)21-19(13)18(22-15)10-2-5-16-17(6-10)27-9-26-16;1-17-12(16)10(13)4-7-6-14-11-3-2-8(15)5-9(7)11;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;3-1-2(4)5;1-2;/h2-7,17,23,27H,8-11H2,1H3;2-7,15,18,21-23H,8-9H2,1H3;2-3,5-6,10,14-15H,4,13H2,1H3;1-2,4-5,9,13-14H,3,12H2,(H,15,16);1H2;2H2,1H3;1H/t17-,23-;15-,18-;;;;;/m11...../s1.

What are the key properties of 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?

2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride has a molecular weight of 1520.65 g/mol, XLogP of 8.41, 14 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-chloroacetyl chloride;methanamine;methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-6-(2-chloroacetyl)oxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 157124472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).