[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate

C121H97Cl7N16O18 — CID 160563090

About [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate

[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate (PubChem CID 160563090) has the molecular formula C121H97Cl7N16O18 and a molecular weight of 2311.37 g/mol. Its IUPAC name is [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 160563090
• Molecular Formula: C121H97Cl7N16O18
• Molecular Weight: 2311.37 g/mol
• Exact Mass: 2306.50
• IUPAC Name: [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
• SMILES: CCOC(=O)c1cc2c3ccccc3n(Cc3ccc(C)c([N+](=O)[O-])c3)c2cn1.COCc1c(C(=O)OC(C)C)ncc2c1c1ccccc1n2Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1cccnc1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1cccnc1Cl
• InChI: InChI=1S/C25H16Cl3N3O2.C25H23Cl2N3O3.C25H17Cl2N3O2.C24H22N4O7.C22H19N3O4/c26-16-7-8-21(27)15(10-16)13-31-22-6-2-1-4-18(22)20-11-17(30-12-23(20)31)14-33-25(32)19-5-3-9-29-24(19)28;26-18-5-6-21(27)17(13-18)16-30-23-4-2-1-3-19(23)20-14-22(28-15-24(20)30)25(31)33-12-9-29-7-10-32-11-8-29;26-18-7-8-22(27)17(10-18)14-30-23-6-2-1-5-20(23)21-11-19(29-13-24(21)30)15-32-25(31)16-4-3-9-28-12-16;1-14(2)35-24(29)23-19(13-34-3)22-18-6-4-5-7-20(18)26(21(22)11-25-23)12-15-8-16(27(30)31)10-17(9-15)28(32)33;1-3-29-22(26)18-11-17-16-6-4-5-7-19(16)24(21(17)12-23-18)13-15-9-8-14(2)20(10-15)25(27)28/h1-12H,13-14H2;1-6,13-15H,7-12,16H2;1-13H,14-15H2;4-11,14H,12-13H2,1-3H3;4-12H,3,13H2,1-2H3
• InChIKey: QZOOKLADLXLQDY-UHFFFAOYSA-N
• XLogP: 27.68
• TPSA: 397.50 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.37
LogP ≤ 5	27.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate (CID 160563090) is [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3ccc(C)c([N+](=O)[O-])c3)c2cn1.COCc1c(C(=O)OC(C)C)ncc2c1c1ccccc1n2Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1cccnc1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1cccnc1Cl.

What is the InChIKey of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is QZOOKLADLXLQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3N3O2.C25H23Cl2N3O3.C25H17Cl2N3O2.C24H22N4O7.C22H19N3O4/c26-16-7-8-21(27)15(10-16)13-31-22-6-2-1-4-18(22)20-11-17(30-12-23(20)31)14-33-25(32)19-5-3-9-29-24(19)28;26-18-5-6-21(27)17(13-18)16-30-23-4-2-1-3-19(23)20-14-22(28-15-24(20)30)25(31)33-12-9-29-7-10-32-11-8-29;26-18-7-8-22(27)17(10-18)14-30-23-6-2-1-5-20(23)21-11-19(29-13-24(21)30)15-32-25(31)16-4-3-9-28-12-16;1-14(2)35-24(29)23-19(13-34-3)22-18-6-4-5-7-20(18)26(21(22)11-25-23)12-15-8-16(27(30)31)10-17(9-15)28(32)33;1-3-29-22(26)18-11-17-16-6-4-5-7-19(16)24(21(17)12-23-18)13-15-9-8-14(2)20(10-15)25(27)28/h1-12H,13-14H2;1-6,13-15H,7-12,16H2;1-13H,14-15H2;4-11,14H,12-13H2,1-3H3;4-12H,3,13H2,1-2H3.

What are the key properties of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?

[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 2311.37 g/mol, XLogP of 27.68, 29 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 160563090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).