tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C112H119Cl5FN15O16 — CID 157316527

About tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157316527) has the molecular formula C112H119Cl5FN15O16 and a molecular weight of 2127.54 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157316527
• Molecular Formula: C112H119Cl5FN15O16
• Molecular Weight: 2127.54 g/mol
• Exact Mass: 2123.74
• IUPAC Name: tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC(C)(C)C)cc1.CCOC(=O)N1CCC(NC(=O)c2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)OCC)cc2)CC1.CN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCF)cc1.Nc1ncc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C36H40ClN3O6.C29H33ClN4O5.C25H29ClFN3O3.C22H17Cl2N5O2/c1-35(2,3)45-33(42)39-29(20-22-10-8-7-9-11-22)32(41)44-25-15-12-23(13-16-25)31-30-26(27-21-24(37)14-17-28(27)38-30)18-19-40(31)34(43)46-36(4,5)6;1-3-38-28(36)33-14-11-21(12-15-33)31-27(35)19-7-5-18(6-8-19)26-25-22(13-16-34(26)29(37)39-4-2)23-17-20(30)9-10-24(23)32-25;1-29(2)12-3-14-32-19-7-4-17(5-8-19)24-23-20(10-13-30(24)25(31)33-15-11-27)21-16-18(26)6-9-22(21)28-23;23-13-1-4-15(5-2-13)31-22(30)29-8-7-16-17-9-14(24)3-6-18(17)28-19(16)20(29)12-10-26-21(25)27-11-12/h7-17,21,29,31,38H,18-20H2,1-6H3,(H,39,42);5-10,17,21,26,32H,3-4,11-16H2,1-2H3,(H,31,35);4-9,16,24,28H,3,10-15H2,1-2H3;1-6,9-11,20,28H,7-8H2,(H2,25,26,27)/t29-,31?;;;/m0.../s1
• InChIKey: BDQSYRSZAOCDJZ-FTKKMXFDSA-N
• XLogP: 23.22
• TPSA: 368.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2127.54
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157316527) is tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC(C)(C)C)cc1.CCOC(=O)N1CCC(NC(=O)c2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)OCC)cc2)CC1.CN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCF)cc1.Nc1ncc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cn1.

What is the InChIKey of tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BDQSYRSZAOCDJZ-FTKKMXFDSA-N. The full InChI is InChI=1S/C36H40ClN3O6.C29H33ClN4O5.C25H29ClFN3O3.C22H17Cl2N5O2/c1-35(2,3)45-33(42)39-29(20-22-10-8-7-9-11-22)32(41)44-25-15-12-23(13-16-25)31-30-26(27-21-24(37)14-17-28(27)38-30)18-19-40(31)34(43)46-36(4,5)6;1-3-38-28(36)33-14-11-21(12-15-33)31-27(35)19-7-5-18(6-8-19)26-25-22(13-16-34(26)29(37)39-4-2)23-17-20(30)9-10-24(23)32-25;1-29(2)12-3-14-32-19-7-4-17(5-8-19)24-23-20(10-13-30(24)25(31)33-15-11-27)21-16-18(26)6-9-22(21)28-23;23-13-1-4-15(5-2-13)31-22(30)29-8-7-16-17-9-14(24)3-6-18(17)28-19(16)20(29)12-10-26-21(25)27-11-12/h7-17,21,29,31,38H,18-20H2,1-6H3,(H,39,42);5-10,17,21,26,32H,3-4,11-16H2,1-2H3,(H,31,35);4-9,16,24,28H,3,10-15H2,1-2H3;1-6,9-11,20,28H,7-8H2,(H2,25,26,27)/t29-,31?;;;/m0.../s1.

What are the key properties of tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2127.54 g/mol, XLogP of 23.22, 21 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157316527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).