butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C87H70Cl6N10O10 — CID 159904127

About butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 159904127) has the molecular formula C87H70Cl6N10O10 and a molecular weight of 1628.29 g/mol. Its IUPAC name is butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 159904127
• Molecular Formula: C87H70Cl6N10O10
• Molecular Weight: 1628.29 g/mol
• Exact Mass: 1624.34
• IUPAC Name: butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
• SMILES: CCCCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cnc(Cl)c(Cl)c3)c2cn1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)C1CC1
• InChI: InChI=1S/C23H18Cl2N2O2.C23H20Cl2N2O2.C21H17N3O4.C20H15Cl2N3O2/c24-16-7-8-20(25)15(9-16)12-27-21-4-2-1-3-18(21)19-10-17(26-11-22(19)27)13-29-23(28)14-5-6-14;1-2-3-10-29-23(28)20-12-18-17-6-4-5-7-21(17)27(22(18)13-26-20)14-15-11-16(24)8-9-19(15)25;1-2-28-21(25)18-11-17-16-8-3-4-9-19(16)23(20(17)12-22-18)13-14-6-5-7-15(10-14)24(26)27;1-2-27-20(26)16-8-14-13-5-3-4-6-17(13)25(18(14)10-23-16)11-12-7-15(21)19(22)24-9-12/h1-4,7-11,14H,5-6,12-13H2;4-9,11-13H,2-3,10,14H2,1H3;3-12H,2,13H2,1H3;3-10H,2,11H2,1H3
• InChIKey: NWINVHDLHJUMPT-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 232.51 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.29
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 159904127) is butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCCCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cnc(Cl)c(Cl)c3)c2cn1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)C1CC1.

What is the InChIKey of butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is NWINVHDLHJUMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2.C23H20Cl2N2O2.C21H17N3O4.C20H15Cl2N3O2/c24-16-7-8-20(25)15(9-16)12-27-21-4-2-1-3-18(21)19-10-17(26-11-22(19)27)13-29-23(28)14-5-6-14;1-2-3-10-29-23(28)20-12-18-17-6-4-5-7-21(17)27(22(18)13-26-20)14-15-11-16(24)8-9-19(15)25;1-2-28-21(25)18-11-17-16-8-3-4-9-19(16)23(20(17)12-22-18)13-14-6-5-7-15(10-14)24(26)27;1-2-27-20(26)16-8-14-13-5-3-4-6-17(13)25(18(14)10-23-16)11-12-7-15(21)19(22)24-9-12/h1-4,7-11,14H,5-6,12-13H2;4-9,11-13H,2-3,10,14H2,1H3;3-12H,2,13H2,1H3;3-10H,2,11H2,1H3.

What are the key properties of butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1628.29 g/mol, XLogP of 21.94, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 9-[(5,6-dichloro-3-pyridinyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 159904127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).