9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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

C102H85Cl8N13O11 — CID 172972196

About 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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

9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 172972196) has the molecular formula C102H85Cl8N13O11 and a molecular weight of 1952.51 g/mol. Its IUPAC name is 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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: 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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: 172972196
• Molecular Formula: C102H85Cl8N13O11
• Molecular Weight: 1952.51 g/mol
• Exact Mass: 1947.40
• IUPAC Name: 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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: O=C(NCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(O)c1ccc(/C=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1.O=C(OCC1CCOC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCCN1CCCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
• InChI: InChI=1S/C27H18Cl2N4O3.C26H23Cl2N3O3.C25H24Cl2N4O2.C24H20Cl2N2O3/c28-19-9-10-22(29)18(11-19)15-33-24-4-2-1-3-20(24)21-12-23(30-14-25(21)33)26(34)32-31-13-16-5-7-17(8-6-16)27(35)36;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;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;25-17-5-6-20(26)16(9-17)12-28-22-4-2-1-3-18(22)19-10-21(27-11-23(19)28)24(29)31-14-15-7-8-30-13-15/h1-14H,15H2,(H,32,34)(H,35,36);1-2,5-6,8-9,13-15H,3-4,7,10-12,16H2;1-6,13-15H,7-12,16H2,(H,28,32);1-6,9-11,15H,7-8,12-14H2/b31-13+
• InChIKey: FFVRNWDULPAOCD-SKZUCUQYSA-N
• XLogP: 22.07
• TPSA: 273.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.51
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 172972196) is 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 O=C(NCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(O)c1ccc(/C=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1.O=C(OCC1CCOC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCCN1CCCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.

What is the InChIKey of 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 FFVRNWDULPAOCD-SKZUCUQYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O3.C26H23Cl2N3O3.C25H24Cl2N4O2.C24H20Cl2N2O3/c28-19-9-10-22(29)18(11-19)15-33-24-4-2-1-3-20(24)21-12-23(30-14-25(21)33)26(34)32-31-13-16-5-7-17(8-6-16)27(35)36;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;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;25-17-5-6-20(26)16(9-17)12-28-22-4-2-1-3-18(22)19-10-21(27-11-23(19)28)24(29)31-14-15-7-8-30-13-15/h1-14H,15H2,(H,32,34)(H,35,36);1-2,5-6,8-9,13-15H,3-4,7,10-12,16H2;1-6,13-15H,7-12,16H2,(H,28,32);1-6,9-11,15H,7-8,12-14H2/b31-13+;;;.

What are the key properties of 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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?

9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 1952.51 g/mol, XLogP of 22.07, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)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 172972196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).