N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C127H101BrCl7F4N13O13S — CID 159420169

About N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159420169) has the molecular formula C127H101BrCl7F4N13O13S and a molecular weight of 2453.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159420169
• Molecular Formula: C127H101BrCl7F4N13O13S
• Molecular Weight: 2453.42 g/mol
• Exact Mass: 2447.43
• IUPAC Name: N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(Br)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccccc2C(F)(F)F)cc1.O=C(O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H20Cl2N2O4.C26H21ClF3N3OS.C25H21BrClN3O2.C25H21Cl2N3O2.C25H18ClFN2O4/c1-33-25(31)16-4-2-15(3-5-16)24-23-20(21-14-18(28)8-11-22(21)29-23)12-13-30(24)26(32)34-19-9-6-17(27)7-10-19;1-34-17-9-6-15(7-10-17)24-23-18(19-14-16(27)8-11-21(19)31-23)12-13-33(24)25(35)32-22-5-3-2-4-20(22)26(28,29)30;2*1-32-19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)25(31)28-18-7-4-16(26)5-8-18;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31/h2-11,14,24,29H,12-13H2,1H3;2-11,14,24,31H,12-13H2,1H3,(H,32,35);2*2-11,14,24,29H,12-13H2,1H3,(H,28,31);1-10,13,23,28H,11-12H2,(H,30,31)
• InChIKey: LPQZLCADBNOSDD-UHFFFAOYSA-N
• XLogP: 32.84
• TPSA: 309.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.42
LogP ≤ 5	32.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159420169) is N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(Br)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccccc2C(F)(F)F)cc1.O=C(O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.

What is the InChIKey of N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is LPQZLCADBNOSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4.C26H21ClF3N3OS.C25H21BrClN3O2.C25H21Cl2N3O2.C25H18ClFN2O4/c1-33-25(31)16-4-2-15(3-5-16)24-23-20(21-14-18(28)8-11-22(21)29-23)12-13-30(24)26(32)34-19-9-6-17(27)7-10-19;1-34-17-9-6-15(7-10-17)24-23-18(19-14-16(27)8-11-21(19)31-23)12-13-33(24)25(35)32-22-5-3-2-4-20(22)26(28,29)30;2*1-32-19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)25(31)28-18-7-4-16(26)5-8-18;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31/h2-11,14,24,29H,12-13H2,1H3;2-11,14,24,31H,12-13H2,1H3,(H,32,35);2*2-11,14,24,29H,12-13H2,1H3,(H,28,31);1-10,13,23,28H,11-12H2,(H,30,31).

What are the key properties of N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2453.42 g/mol, XLogP of 32.84, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159420169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).