N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C133H116Cl6F6N18O13 — CID 172943085

About N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 172943085) has the molecular formula C133H116Cl6F6N18O13 and a molecular weight of 2501.21 g/mol. Its IUPAC name is N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 172943085
• Molecular Formula: C133H116Cl6F6N18O13
• Molecular Weight: 2501.21 g/mol
• Exact Mass: 2496.70
• IUPAC Name: N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
• SMILES: CC(=O)c1ccc(/C(C)=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1.N#Cc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(NCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCCN1CCCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1
• InChI: InChI=1S/C29H22Cl2N4O2.C27H23F6N3O3.C26H23Cl2N3O3.C26H24N4O3.C25H24Cl2N4O2/c1-17(19-7-9-20(10-8-19)18(2)36)33-34-29(37)26-14-24-23-5-3-4-6-27(23)35(28(24)15-32-26)16-21-13-22(30)11-12-25(21)31;28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35;27-18-8-9-21(28)17(13-18)16-31-23-6-2-1-5-19(23)20-14-22(29-15-24(20)31)26(33)34-12-4-11-30-10-3-7-25(30)32;27-16-19-5-1-2-6-20(19)18-30-24-8-4-3-7-21(24)22-15-23(28-17-25(22)30)26(31)33-14-11-29-9-12-32-13-10-29;26-18-5-6-21(27)17(13-18)16-31-23-4-2-1-3-19(23)20-14-22(29-15-24(20)31)25(32)28-7-8-30-9-11-33-12-10-30/h3-15H,16H2,1-2H3,(H,34,37);1-6,13-15H,7-12,16H2;1-2,5-6,8-9,13-15H,3-4,7,10-12,16H2;1-8,15,17H,9-14,18H2;1-6,13-15H,7-12,16H2,(H,28,32)/b33-17+
• InChIKey: XFCYGRYFRYSWIH-BLUAVGGZSA-N
• XLogP: 26.58
• TPSA: 337.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2501.21
LogP ≤ 5	26.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 172943085) is N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CC(=O)c1ccc(/C(C)=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1.N#Cc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(NCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCCN1CCCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1.

What is the InChIKey of N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is XFCYGRYFRYSWIH-BLUAVGGZSA-N. The full InChI is InChI=1S/C29H22Cl2N4O2.C27H23F6N3O3.C26H23Cl2N3O3.C26H24N4O3.C25H24Cl2N4O2/c1-17(19-7-9-20(10-8-19)18(2)36)33-34-29(37)26-14-24-23-5-3-4-6-27(23)35(28(24)15-32-26)16-21-13-22(30)11-12-25(21)31;28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35;27-18-8-9-21(28)17(13-18)16-31-23-6-2-1-5-19(23)20-14-22(29-15-24(20)31)26(33)34-12-4-11-30-10-3-7-25(30)32;27-16-19-5-1-2-6-20(19)18-30-24-8-4-3-7-21(24)22-15-23(28-17-25(22)30)26(31)33-14-11-29-9-12-32-13-10-29;26-18-5-6-21(27)17(13-18)16-31-23-4-2-1-3-19(23)20-14-22(29-15-24(20)31)25(32)28-7-8-30-9-11-33-12-10-30/h3-15H,16H2,1-2H3,(H,34,37);1-6,13-15H,7-12,16H2;1-2,5-6,8-9,13-15H,3-4,7,10-12,16H2;1-8,15,17H,9-14,18H2;1-6,13-15H,7-12,16H2,(H,28,32)/b33-17+;;;;.

What are the key properties of N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 2501.21 g/mol, XLogP of 26.58, 31 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 172943085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).