tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid

C129H147Cl3F3N19O17 — CID 162198311

About tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid

tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid (PubChem CID 162198311) has the molecular formula C129H147Cl3F3N19O17 and a molecular weight of 2399.06 g/mol. Its IUPAC name is tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 162198311
• Molecular Formula: C129H147Cl3F3N19O17
• Molecular Weight: 2399.06 g/mol
• Exact Mass: 2396.02
• IUPAC Name: tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid
• SMILES: CO.COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C(=O)OC(C)(C)C)cn1.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)C(F)(F)F.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)OC(C)(C)C.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)O)nc2)N1C(=O)OC(C)(C)C.NC1CCC1.O=C(Cl)CCl
• InChI: InChI=1S/C27H32N4O3.C24H25ClN4O2.C24H23F3N4O2.C24H27N3O4.C23H25N3O4.C4H9N.C2H2Cl2O.CH4O/c1-16-14-20-19-10-5-6-11-21(19)30-23(20)24(31(16)26(33)34-27(2,3)4)17-12-13-22(28-15-17)25(32)29-18-8-7-9-18;1-14-11-18-17-7-2-3-8-19(17)28-22(18)23(29(14)21(30)12-25)15-9-10-20(26-13-15)24(31)27-16-5-4-6-16;1-13-11-17-16-7-2-3-8-18(16)30-20(17)21(31(13)23(33)24(25,26)27)14-9-10-19(28-12-14)22(32)29-15-5-4-6-15;1-14-12-17-16-8-6-7-9-18(16)26-20(17)21(27(14)23(29)31-24(2,3)4)15-10-11-19(25-13-15)22(28)30-5;1-13-11-16-15-7-5-6-8-17(15)25-19(16)20(26(13)22(29)30-23(2,3)4)14-9-10-18(21(27)28)24-12-14;5-4-2-1-3-4;3-1-2(4)5;1-2/h5-6,10-13,15-16,18,24,30H,7-9,14H2,1-4H3,(H,29,32);2-3,7-10,13-14,16,23,28H,4-6,11-12H2,1H3,(H,27,31);2-3,7-10,12-13,15,21,30H,4-6,11H2,1H3,(H,29,32);6-11,13-14,21,26H,12H2,1-5H3;5-10,12-13,20,25H,11H2,1-4H3,(H,27,28);4H,1-3,5H2;1H2;2H,1H3/t16-,24-;14-,23-;13-,21-;14-,21-;13-,20-;;;/m00000.../s1
• InChIKey: ZRFZXCLFBVWRQN-NWEWKEHJSA-N
• XLogP: 23.58
• TPSA: 486.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2399.06
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid (CID 162198311) is tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid is CO.COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C(=O)OC(C)(C)C)cn1.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)C(F)(F)F.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)OC(C)(C)C.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)O)nc2)N1C(=O)OC(C)(C)C.NC1CCC1.O=C(Cl)CCl.

What is the InChIKey of tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?

The InChIKey is ZRFZXCLFBVWRQN-NWEWKEHJSA-N. The full InChI is InChI=1S/C27H32N4O3.C24H25ClN4O2.C24H23F3N4O2.C24H27N3O4.C23H25N3O4.C4H9N.C2H2Cl2O.CH4O/c1-16-14-20-19-10-5-6-11-21(19)30-23(20)24(31(16)26(33)34-27(2,3)4)17-12-13-22(28-15-17)25(32)29-18-8-7-9-18;1-14-11-18-17-7-2-3-8-19(17)28-22(18)23(29(14)21(30)12-25)15-9-10-20(26-13-15)24(31)27-16-5-4-6-16;1-13-11-17-16-7-2-3-8-18(16)30-20(17)21(31(13)23(33)24(25,26)27)14-9-10-19(28-12-14)22(32)29-15-5-4-6-15;1-14-12-17-16-8-6-7-9-18(16)26-20(17)21(27(14)23(29)31-24(2,3)4)15-10-11-19(25-13-15)22(28)30-5;1-13-11-16-15-7-5-6-8-17(15)25-19(16)20(26(13)22(29)30-23(2,3)4)14-9-10-18(21(27)28)24-12-14;5-4-2-1-3-4;3-1-2(4)5;1-2/h5-6,10-13,15-16,18,24,30H,7-9,14H2,1-4H3,(H,29,32);2-3,7-10,13-14,16,23,28H,4-6,11-12H2,1H3,(H,27,31);2-3,7-10,12-13,15,21,30H,4-6,11H2,1H3,(H,29,32);6-11,13-14,21,26H,12H2,1-5H3;5-10,12-13,20,25H,11H2,1-4H3,(H,27,28);4H,1-3,5H2;1H2;2H,1H3/t16-,24-;14-,23-;13-,21-;14-,21-;13-,20-;;;/m00000.../s1.

What are the key properties of tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?

tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid has a molecular weight of 2399.06 g/mol, XLogP of 23.58, 15 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroacetyl chloride;5-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclobutylpyridine-2-carboxamide;cyclobutanamine;N-cyclobutyl-5-[(1S,3S)-3-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxamide;methanol;5-[(1S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162198311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).