4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C122H116BrCl5N14O19S4 — CID 158484937

About 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158484937) has the molecular formula C122H116BrCl5N14O19S4 and a molecular weight of 2467.79 g/mol. Its IUPAC name is 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158484937
• Molecular Formula: C122H116BrCl5N14O19S4
• Molecular Weight: 2467.79 g/mol
• Exact Mass: 2462.51
• IUPAC Name: 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: Brc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(OCCN2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(S(C)(=O)=O)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(S(C)(=O)=O)cc2)cc1.CS(=O)(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)N2CCOCC2)cc1.CS(=O)(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H28BrN5O2.C26H23ClN2O5S.C25H20Cl2N2O4S.C23H24ClN3O4S.C21H21ClN2O4S/c28-20-4-7-24-23(18-20)22-8-11-33(27-29-9-1-10-30-27)26(25(22)31-24)19-2-5-21(6-3-19)35-17-14-32-12-15-34-16-13-32;1-33-18-6-8-19(9-7-18)34-26(30)29-14-13-21-22-15-17(27)5-12-23(22)28-24(21)25(29)16-3-10-20(11-4-16)35(2,31)32;1-34(31,32)19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)28-23)12-13-29(24)25(30)33-18-7-4-16(26)5-8-18;1-32(29,30)17-5-2-15(3-6-17)22-21-18(19-14-16(24)4-7-20(19)25-21)8-9-27(22)23(28)26-10-12-31-13-11-26;1-3-28-21(25)24-11-10-16-17-12-14(22)6-9-18(17)23-19(16)20(24)13-4-7-15(8-5-13)29(2,26)27/h1-7,9-10,18,26,31H,8,11-17H2;3-12,15,25,28H,13-14H2,1-2H3;2-11,14,24,28H,12-13H2,1H3;2-7,14,22,25H,8-13H2,1H3;4-9,12,20,23H,3,10-11H2,1-2H3
• InChIKey: HHZCHUPGTZCCHM-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 396.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2467.79
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158484937) is 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Brc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(OCCN2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(S(C)(=O)=O)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(S(C)(=O)=O)cc2)cc1.CS(=O)(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)N2CCOCC2)cc1.CS(=O)(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HHZCHUPGTZCCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O2.C26H23ClN2O5S.C25H20Cl2N2O4S.C23H24ClN3O4S.C21H21ClN2O4S/c28-20-4-7-24-23(18-20)22-8-11-33(27-29-9-1-10-30-27)26(25(22)31-24)19-2-5-21(6-3-19)35-17-14-32-12-15-34-16-13-32;1-33-18-6-8-19(9-7-18)34-26(30)29-14-13-21-22-15-17(27)5-12-23(22)28-24(21)25(29)16-3-10-20(11-4-16)35(2,31)32;1-34(31,32)19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)28-23)12-13-29(24)25(30)33-18-7-4-16(26)5-8-18;1-32(29,30)17-5-2-15(3-6-17)22-21-18(19-14-16(24)4-7-20(19)25-21)8-9-27(22)23(28)26-10-12-31-13-11-26;1-3-28-21(25)24-11-10-16-17-12-14(22)6-9-18(17)23-19(16)20(24)13-4-7-15(8-5-13)29(2,26)27/h1-7,9-10,18,26,31H,8,11-17H2;3-12,15,25,28H,13-14H2,1-2H3;2-11,14,24,28H,12-13H2,1H3;2-7,14,22,25H,8-13H2,1H3;4-9,12,20,23H,3,10-11H2,1-2H3.

What are the key properties of 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2467.79 g/mol, XLogP of 23.94, 18 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6-bromo-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]ethyl]morpholine;[6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-morpholin-4-ylmethanone;(4-chlorophenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158484937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).