1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C127H126Br2Cl5N15O11 — CID 157196815

About 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157196815) has the molecular formula C127H126Br2Cl5N15O11 and a molecular weight of 2375.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157196815
• Molecular Formula: C127H126Br2Cl5N15O11
• Molecular Weight: 2375.57 g/mol
• Exact Mass: 2369.66
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C.C.C.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Br)cc34)C2c2ccc(Cl)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)OCO2.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCCCC2)cc1
• InChI: InChI=1S/C31H31Cl2N3O3.C25H20BrClN2O3.C24H27ClN2O2.C22H19BrN4O.C22H17ClN4O2.3CH4/c32-22-6-11-25(12-7-22)39-31(37)36-17-14-26-27-20-23(33)8-13-28(27)34-29(26)30(36)21-4-9-24(10-5-21)38-19-18-35-15-2-1-3-16-35;1-31-18-7-9-19(10-8-18)32-25(30)29-13-12-20-21-14-16(26)4-11-22(21)28-23(20)24(29)15-2-5-17(27)6-3-15;1-4-13-29-24(28)27-12-11-19-20-14-18(25)9-10-21(20)26-22(19)23(27)17-7-5-16(6-8-17)15(2)3;1-28-16-6-3-14(4-7-16)21-20-17(18-13-15(23)5-8-19(18)26-20)9-12-27(21)22-24-10-2-11-25-22;23-14-3-4-17-16(11-14)15-6-9-27(22-24-7-1-8-25-22)21(20(15)26-17)13-2-5-18-19(10-13)29-12-28-18;;;/h4-13,20,30,34H,1-3,14-19H2;2-11,14,24,28H,12-13H2,1H3;5-10,14-15,23,26H,4,11-13H2,1-3H3;2-8,10-11,13,21,26H,9,12H2,1H3;1-5,7-8,10-11,21,26H,6,9,12H2;3*1H4
• InChIKey: AQIMTTYAXYXZAW-UHFFFAOYSA-N
• XLogP: 31.95
• TPSA: 275.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2375.57
LogP ≤ 5	31.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157196815) is 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C.C.C.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Br)cc34)C2c2ccc(Cl)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)OCO2.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCCCC2)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AQIMTTYAXYXZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O3.C25H20BrClN2O3.C24H27ClN2O2.C22H19BrN4O.C22H17ClN4O2.3CH4/c32-22-6-11-25(12-7-22)39-31(37)36-17-14-26-27-20-23(33)8-13-28(27)34-29(26)30(36)21-4-9-24(10-5-21)38-19-18-35-15-2-1-3-16-35;1-31-18-7-9-19(10-8-18)32-25(30)29-13-12-20-21-14-16(26)4-11-22(21)28-23(20)24(29)15-2-5-17(27)6-3-15;1-4-13-29-24(28)27-12-11-19-20-14-18(25)9-10-21(20)26-22(19)23(27)17-7-5-16(6-8-17)15(2)3;1-28-16-6-3-14(4-7-16)21-20-17(18-13-15(23)5-8-19(18)26-20)9-12-27(21)22-24-10-2-11-25-22;23-14-3-4-17-16(11-14)15-6-9-27(22-24-7-1-8-25-22)21(20(15)26-17)13-2-5-18-19(10-13)29-12-28-18;;;/h4-13,20,30,34H,1-3,14-19H2;2-11,14,24,28H,12-13H2,1H3;5-10,14-15,23,26H,4,11-13H2,1-3H3;2-8,10-11,13,21,26H,9,12H2,1H3;1-5,7-8,10-11,21,26H,6,9,12H2;3*1H4.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2375.57 g/mol, XLogP of 31.95, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(4-methoxyphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane;(4-methoxyphenyl) 6-bromo-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157196815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).