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

C114H114F3N15O17 — CID 157438760

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

methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 157438760) has the molecular formula C114H114F3N15O17 and a molecular weight of 2023.25 g/mol. Its IUPAC name is methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 157438760
• Molecular Formula: C114H114F3N15O17
• Molecular Weight: 2023.25 g/mol
• Exact Mass: 2021.85
• IUPAC Name: methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• SMILES: C.C.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(N)=O.CCC(=O)N1[C@@H](c2ccncn2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccncn2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1C(=O)COC(C)=O.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1C(=O)COc1c(F)c(C)cc(F)c1F
• InChI: InChI=1S/C28H23F3N2O4.C23H22N2O5.C21H21N3O2.2C20H20N4O3.2CH4/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;;/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;2*1H4/t21-,26+;19-,22+;17-,20+;2*16-,19+;;/m11111../s1
• InChIKey: BRKMGOVFVAKFSC-BLPUNEAISA-N
• XLogP: 16.68
• TPSA: 415.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.25
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 157438760) is methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

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

The canonical SMILES for methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is C.C.CCC(=O)N1[C@@H](c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]1C(N)=O.CCC(=O)N1[C@@H](c2ccncn2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.CCC(=O)N1[C@@H](c2ccncn2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1C(=O)COC(C)=O.COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1C(=O)COc1c(F)c(C)cc(F)c1F.

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

The InChIKey is BRKMGOVFVAKFSC-BLPUNEAISA-N. The full InChI is InChI=1S/C28H23F3N2O4.C23H22N2O5.C21H21N3O2.2C20H20N4O3.2CH4/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;;/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;2*1H4/t21-,26+;19-,22+;17-,20+;2*16-,19+;;/m11111../s1.

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

methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 2023.25 g/mol, XLogP of 16.68, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 157438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).