methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C131H126F3N19O20 — CID 160983079

About methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 160983079) has the molecular formula C131H126F3N19O20 and a molecular weight of 2343.56 g/mol. Its IUPAC name is methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 160983079
• Molecular Formula: C131H126F3N19O20
• Molecular Weight: 2343.56 g/mol
• Exact Mass: 2341.94
• IUPAC Name: methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• SMILES: CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncn1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncn1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1cnc[nH]1.CCC(=O)N1C(C(N)=O)Cc2c([nH]c3ccccc23)C1c1ccccc1.COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)COC(C)=O.COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)COc1c(F)c(C)cc(F)c1F
• InChI: InChI=1S/C28H23F3N2O4.C23H22N2O5.C21H21N3O2.2C20H20N4O3.C19H20N4O3/c1-15-12-19(29)24(31)27(23(15)30)37-14-22(34)33-21(28(35)36-2)13-18-17-10-6-7-11-20(17)32-25(18)26(33)16-8-4-3-5-9-16;1-14(26)30-13-20(27)25-19(23(28)29-2)12-17-16-10-6-7-11-18(16)24-21(17)22(25)15-8-4-3-5-9-15;1-2-18(25)24-17(21(22)26)12-15-14-10-6-7-11-16(14)23-19(15)20(24)13-8-4-3-5-9-13;2*1-3-17(25)24-16(20(26)27-2)10-13-12-6-4-5-7-14(12)23-18(13)19(24)15-8-9-21-11-22-15;1-3-16(24)23-15(19(25)26-2)8-12-11-6-4-5-7-13(11)22-17(12)18(23)14-9-20-10-21-14/h3-12,21,26,32H,13-14H2,1-2H3;3-11,19,22,24H,12-13H2,1-2H3;3-11,17,20,23H,2,12H2,1H3,(H2,22,26);2*4-9,11,16,19,23H,3,10H2,1-2H3;4-7,9-10,15,18,22H,3,8H2,1-2H3,(H,20,21)
• InChIKey: SZTQXQRYZXWWTQ-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 506.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.56
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 160983079) is methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncn1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncn1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1cnc[nH]1.CCC(=O)N1C(C(N)=O)Cc2c([nH]c3ccccc23)C1c1ccccc1.COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)COC(C)=O.COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)COc1c(F)c(C)cc(F)c1F.

What is the InChIKey of methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is SZTQXQRYZXWWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O4.C23H22N2O5.C21H21N3O2.2C20H20N4O3.C19H20N4O3/c1-15-12-19(29)24(31)27(23(15)30)37-14-22(34)33-21(28(35)36-2)13-18-17-10-6-7-11-20(17)32-25(18)26(33)16-8-4-3-5-9-16;1-14(26)30-13-20(27)25-19(23(28)29-2)12-17-16-10-6-7-11-18(16)24-21(17)22(25)15-8-4-3-5-9-15;1-2-18(25)24-17(21(22)26)12-15-14-10-6-7-11-16(14)23-19(15)20(24)13-8-4-3-5-9-13;2*1-3-17(25)24-16(20(26)27-2)10-13-12-6-4-5-7-14(12)23-18(13)19(24)15-8-9-21-11-22-15;1-3-16(24)23-15(19(25)26-2)8-12-11-6-4-5-7-13(11)22-17(12)18(23)14-9-20-10-21-14/h3-12,21,26,32H,13-14H2,1-2H3;3-11,19,22,24H,12-13H2,1-2H3;3-11,17,20,23H,2,12H2,1H3,(H2,22,26);2*4-9,11,16,19,23H,3,10H2,1-2H3;4-7,9-10,15,18,22H,3,8H2,1-2H3,(H,20,21).

What are the key properties of methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 2343.56 g/mol, XLogP of 17.72, 21 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 160983079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).