2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C66H61N11O8 — CID 159489180

About 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 159489180) has the molecular formula C66H61N11O8 and a molecular weight of 1136.28 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 159489180
• Molecular Formula: C66H61N11O8
• Molecular Weight: 1136.28 g/mol
• Exact Mass: 1135.47
• IUPAC Name: 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccnc2)N1.CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccnc2)n1.NC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)C(c2cccnc2)N1
• InChI: InChI=1S/C19H19N3O2.C19H15N3O2.C17H15N3O2.C11H12N2O2/c2*1-2-24-19(23)16-10-14-13-7-3-4-8-15(13)21-18(14)17(22-16)12-6-5-9-20-11-12;21-17(22)14-8-12-11-5-1-2-6-13(11)19-16(12)15(20-14)10-4-3-7-18-9-10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h3-9,11,16-17,21-22H,2,10H2,1H3;3-11,21H,2H2,1H3;1-7,9,14-15,19-20H,8H2,(H,21,22);1-4,6,9,13H,5,12H2,(H,14,15)
• InChIKey: LXYSSJBUBAKIEC-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 292.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.28
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 159489180) is 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccnc2)N1.CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccnc2)n1.NC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)C(c2cccnc2)N1.

What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The InChIKey is LXYSSJBUBAKIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C19H15N3O2.C17H15N3O2.C11H12N2O2/c2*1-2-24-19(23)16-10-14-13-7-3-4-8-15(13)21-18(14)17(22-16)12-6-5-9-20-11-12;21-17(22)14-8-12-11-5-1-2-6-13(11)19-16(12)15(20-14)10-4-3-7-18-9-10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h3-9,11,16-17,21-22H,2,10H2,1H3;3-11,21H,2H2,1H3;1-7,9,14-15,19-20H,8H2,(H,21,22);1-4,6,9,13H,5,12H2,(H,14,15).

What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 1136.28 g/mol, XLogP of 10.06, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 159489180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).