(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride

C71H70Cl2N8O13S — CID 159198939

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride (PubChem CID 159198939) has the molecular formula C71H70Cl2N8O13S and a molecular weight of 1346.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride
• PubChem CID: 159198939
• Molecular Formula: C71H70Cl2N8O13S
• Molecular Weight: 1346.36 g/mol
• Exact Mass: 1344.42
• IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride
• SMILES: COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(OC)cc2)N1.COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1.COc1ccc(C=O)cc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=S(Cl)Cl
• InChI: InChI=1S/C20H20N2O3.C20H16N2O3.C12H14N2O2.C11H12N2O2.C8H8O2.Cl2OS/c2*1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-7(6-9)3-5-8;1-4(2)3/h3-10,17-18,21-22H,11H2,1-2H3;3-11,21H,1-2H3;2-5,7,10,14H,6,13H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;/t17-,18?;;10-;9-;;/m0.00../s1
• InChIKey: KPAJEFRMNJHTHT-RIPAOWNOSA-N
• XLogP: 12.01
• TPSA: 318.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1346.36
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride?

The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride (CID 159198939) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride.

What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride?

The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride is COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(OC)cc2)N1.COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1.COc1ccc(C=O)cc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=S(Cl)Cl.

What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride?

The InChIKey is KPAJEFRMNJHTHT-RIPAOWNOSA-N. The full InChI is InChI=1S/C20H20N2O3.C20H16N2O3.C12H14N2O2.C11H12N2O2.C8H8O2.Cl2OS/c2*1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-7(6-9)3-5-8;1-4(2)3/h3-10,17-18,21-22H,11H2,1-2H3;3-11,21H,1-2H3;2-5,7,10,14H,6,13H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;/t17-,18?;;10-;9-;;/m0.00../s1.

What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride?

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride has a molecular weight of 1346.36 g/mol, XLogP of 12.01, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;4-methoxybenzaldehyde;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 159198939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).