methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C117H118F3N15O17 — CID 159182415

About methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 159182415) has the molecular formula C117H118F3N15O17 and a molecular weight of 2063.31 g/mol. Its IUPAC name is methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 159182415
• Molecular Formula: C117H118F3N15O17
• Molecular Weight: 2063.31 g/mol
• Exact Mass: 2061.88
• IUPAC Name: methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• SMILES: C.C.CCC(=O)N1C(c2ccccc2)c2[nH]c3ccccc3c2C[C@H]1C(N)=O.CCC(=O)N1C(c2ccncn2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC.CCC(=O)N1C(c2ccncn2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)COC(C)=O.COC(=O)[C@@]12CCCC(c3ccccc3)(c3[nH]c4ccccc4c3C1)N2C(=O)COc1c(F)c(C)cc(F)c1F
• InChI: InChI=1S/C31H27F3N2O4.C23H22N2O5.C21H21N3O2.2C20H20N4O3.2CH4/c1-18-15-22(32)26(34)27(25(18)33)40-17-24(37)36-30(29(38)39-2)13-8-14-31(36,19-9-4-3-5-10-19)28-21(16-30)20-11-6-7-12-23(20)35-28;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;;/h3-7,9-12,15,35H,8,13-14,16-17H2,1-2H3;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/t30-,31?;19-,22?;17-,20?;2*16-,19?;;/m10000../s1
• InChIKey: KNBKFZNFQCGIBM-DEQTWZHZSA-N
• XLogP: 17.39
• TPSA: 415.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2063.31
LogP ≤ 5	17.39
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 (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 159182415) is methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is C.C.CCC(=O)N1C(c2ccccc2)c2[nH]c3ccccc3c2C[C@H]1C(N)=O.CCC(=O)N1C(c2ccncn2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC.CCC(=O)N1C(c2ccncn2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)COC(C)=O.COC(=O)[C@@]12CCCC(c3ccccc3)(c3[nH]c4ccccc4c3C1)N2C(=O)COc1c(F)c(C)cc(F)c1F.

What is the InChIKey of methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is KNBKFZNFQCGIBM-DEQTWZHZSA-N. The full InChI is InChI=1S/C31H27F3N2O4.C23H22N2O5.C21H21N3O2.2C20H20N4O3.2CH4/c1-18-15-22(32)26(34)27(25(18)33)40-17-24(37)36-30(29(38)39-2)13-8-14-31(36,19-9-4-3-5-10-19)28-21(16-30)20-11-6-7-12-23(20)35-28;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;;/h3-7,9-12,15,35H,8,13-14,16-17H2,1-2H3;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/t30-,31?;19-,22?;17-,20?;2*16-,19?;;/m10000../s1.

What are the key properties of methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 2063.31 g/mol, XLogP of 17.39, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (3S)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (12R)-1-phenyl-16-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-12-carboxylate;bis(methyl (3S)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(3S)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 159182415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).