3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate

C120H121Cl6N11O17 — CID 158349686

About 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate

3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate (PubChem CID 158349686) has the molecular formula C120H121Cl6N11O17 and a molecular weight of 2202.07 g/mol. Its IUPAC name is 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate
• PubChem CID: 158349686
• Molecular Formula: C120H121Cl6N11O17
• Molecular Weight: 2202.07 g/mol
• Exact Mass: 2197.71
• IUPAC Name: 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate
• SMILES: CCOC(=O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1.COC(=O)CCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)CCCl)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C26H30ClN3O4.C26H23ClN2O2.C24H25ClN2O5.C23H23ClN2O4.C21H20Cl2N2O2/c1-2-33-26(31)30-10-9-21-22-17-19(27)5-8-23(22)28-24(21)25(30)18-3-6-20(7-4-18)34-16-13-29-11-14-32-15-12-29;1-31-20-10-7-18(8-11-20)26-25-21(22-16-19(27)9-12-23(22)28-25)13-14-29(26)24(30)15-17-5-3-2-4-6-17;1-3-30-21(28)14-32-17-8-5-15(6-9-17)23-22-18(11-12-27(23)24(29)31-4-2)19-13-16(25)7-10-20(19)26-22;1-29-16-6-3-14(4-7-16)23-22-17(18-13-15(24)5-8-19(18)25-22)11-12-26(23)20(27)9-10-21(28)30-2;1-27-15-5-2-13(3-6-15)21-20-16(9-11-25(21)19(26)8-10-22)17-12-14(23)4-7-18(17)24-20/h3-8,17,25,28H,2,9-16H2,1H3;2-12,16,26,28H,13-15H2,1H3;5-10,13,23,26H,3-4,11-12,14H2,1-2H3;3-8,13,23,25H,9-12H2,1-2H3;2-7,12,21,24H,8-11H2,1H3
• InChIKey: GSDUJBJHKMIIHE-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 310.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.07
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate?

The IUPAC name of 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate (CID 158349686) is 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate.

What is the SMILES notation for 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate?

The canonical SMILES for 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate is CCOC(=O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1.COC(=O)CCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)CCCl)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Cc2ccccc2)cc1.

What is the InChIKey of 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate?

The InChIKey is GSDUJBJHKMIIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4.C26H23ClN2O2.C24H25ClN2O5.C23H23ClN2O4.C21H20Cl2N2O2/c1-2-33-26(31)30-10-9-21-22-17-19(27)5-8-23(22)28-24(21)25(30)18-3-6-20(7-4-18)34-16-13-29-11-14-32-15-12-29;1-31-20-10-7-18(8-11-20)26-25-21(22-16-19(27)9-12-23(22)28-25)13-14-29(26)24(30)15-17-5-3-2-4-6-17;1-3-30-21(28)14-32-17-8-5-15(6-9-17)23-22-18(11-12-27(23)24(29)31-4-2)19-13-16(25)7-10-20(19)26-22;1-29-16-6-3-14(4-7-16)23-22-17(18-13-15(24)5-8-19(18)25-22)11-12-26(23)20(27)9-10-21(28)30-2;1-27-15-5-2-13(3-6-15)21-20-16(9-11-25(21)19(26)8-10-22)17-12-14(23)4-7-18(17)24-20/h3-8,17,25,28H,2,9-16H2,1H3;2-12,16,26,28H,13-15H2,1H3;5-10,13,23,26H,3-4,11-12,14H2,1-2H3;3-8,13,23,25H,9-12H2,1-2H3;2-7,12,21,24H,8-11H2,1H3.

What are the key properties of 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate?

3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate has a molecular weight of 2202.07 g/mol, XLogP of 24.24, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone;ethyl 6-chloro-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 158349686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).