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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C145H132Br2Cl7FN18O14 — CID 161201747

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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 161201747) has the molecular formula C145H132Br2Cl7FN18O14 and a molecular weight of 2777.74 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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161201747
• Molecular Formula: C145H132Br2Cl7FN18O14
• Molecular Weight: 2777.74 g/mol
• Exact Mass: 2770.63
• 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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCF)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)N2CCCC2)cc1.COc1ccc(OC(=O)N2CCc3c(n(Cl)c4ccc(Br)cc34)[C@@H]2c2ccc(Cl)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)OCO2.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C30H29Cl2N3O4.C25H19BrCl2N2O3.C23H24ClFN2O2.C23H24ClN3O2.C22H19BrN4O.C22H17ClN4O2/c31-21-3-8-24(9-4-21)39-30(36)35-12-11-25-26-19-22(32)5-10-27(26)33-28(25)29(35)20-1-6-23(7-2-20)38-18-15-34-13-16-37-17-14-34;1-32-18-7-9-19(10-8-18)33-25(31)29-13-12-20-21-14-16(26)4-11-22(21)30(28)24(20)23(29)15-2-5-17(27)6-3-15;1-14(2)15-3-5-16(6-4-15)22-21-18(9-11-27(22)23(28)29-12-10-25)19-13-17(24)7-8-20(19)26-21;1-29-17-7-4-15(5-8-17)22-21-18(19-14-16(24)6-9-20(19)25-21)10-13-27(22)23(28)26-11-2-3-12-26;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/h1-10,19,29,33H,11-18H2;2-11,14,23H,12-13H2,1H3;3-8,13-14,22,26H,9-12H2,1-2H3;4-9,14,22,25H,2-3,10-13H2,1H3;2-8,10-11,13,21,26H,9,12H2,1H3;1-5,7-8,10-11,21,26H,6,9,12H2/t;23-;;;;/m.0..../s1
• InChIKey: UVBLQLBHOGMRNY-RMHKBPCQSA-N
• XLogP: 33.91
• TPSA: 321.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2777.74
LogP ≤ 5	33.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 161201747) 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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is CC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCF)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)N2CCCC2)cc1.COc1ccc(OC(=O)N2CCc3c(n(Cl)c4ccc(Br)cc34)[C@@H]2c2ccc(Cl)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)OCO2.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The InChIKey is UVBLQLBHOGMRNY-RMHKBPCQSA-N. The full InChI is InChI=1S/C30H29Cl2N3O4.C25H19BrCl2N2O3.C23H24ClFN2O2.C23H24ClN3O2.C22H19BrN4O.C22H17ClN4O2/c31-21-3-8-24(9-4-21)39-30(36)35-12-11-25-26-19-22(32)5-10-27(26)33-28(25)29(35)20-1-6-23(7-2-20)38-18-15-34-13-16-37-17-14-34;1-32-18-7-9-19(10-8-18)33-25(31)29-13-12-20-21-14-16(26)4-11-22(21)30(28)24(20)23(29)15-2-5-17(27)6-3-15;1-14(2)15-3-5-16(6-4-15)22-21-18(9-11-27(22)23(28)29-12-10-25)19-13-17(24)7-8-20(19)26-21;1-29-17-7-4-15(5-8-17)22-21-18(19-14-16(24)6-9-20(19)25-21)10-13-27(22)23(28)26-11-2-3-12-26;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/h1-10,19,29,33H,11-18H2;2-11,14,23H,12-13H2,1H3;3-8,13-14,22,26H,9-12H2,1-2H3;4-9,14,22,25H,2-3,10-13H2,1H3;2-8,10-11,13,21,26H,9,12H2,1H3;1-5,7-8,10-11,21,26H,6,9,12H2/t;23-;;;;/m.0..../s1.

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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2777.74 g/mol, XLogP of 33.91, 20 rotatable bonds, 5 hydrogen bond donors, and 22 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;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrrolidin-1-ylmethanone;(4-chlorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) (1S)-6-bromo-9-chloro-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161201747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).