2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C107H111Cl4N19O12 — CID 157413761

About 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157413761) has the molecular formula C107H111Cl4N19O12 and a molecular weight of 1997.00 g/mol. Its IUPAC name is 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157413761
• Molecular Formula: C107H111Cl4N19O12
• Molecular Weight: 1997.00 g/mol
• Exact Mass: 1993.74
• IUPAC Name: 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.C=C(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.CC(C)(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1
• InChI: InChI=1S/C29H33ClN4O3.C26H28ClN5O3.C26H26ClN5O3.C26H24ClN5O3/c1-29(2,3)18-37-28(35)34-14-11-23-24-17-21(30)7-10-25(24)32-26(23)27(34)20-5-8-22(9-6-20)36-16-4-13-33-15-12-31-19-33;2*1-17(2)35-26(33)32-12-10-21-22-14-19(27)6-9-23(22)30-24(21)25(32)18-4-7-20(8-5-18)34-13-3-11-31-16-28-15-29-31;1-2-13-35-26(33)32-12-10-21-22-15-19(27)6-9-23(22)30-24(21)25(32)18-4-7-20(8-5-18)34-14-3-11-31-17-28-16-29-31/h5-10,12,15,17,19,27,32H,4,11,13-14,16,18H2,1-3H3;4-9,14-17,25,30H,3,10-13H2,1-2H3;4-9,14-16,25,30H,1,3,10-13H2,2H3;1,4-9,15-17,25,30H,3,10-14H2
• InChIKey: BOPCROQTQPYQKN-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 328.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.00
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157413761) is 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.C=C(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.CC(C)(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.

What is the InChIKey of 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BOPCROQTQPYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3.C26H28ClN5O3.C26H26ClN5O3.C26H24ClN5O3/c1-29(2,3)18-37-28(35)34-14-11-23-24-17-21(30)7-10-25(24)32-26(23)27(34)20-5-8-22(9-6-20)36-16-4-13-33-15-12-31-19-33;2*1-17(2)35-26(33)32-12-10-21-22-14-19(27)6-9-23(22)30-24(21)25(32)18-4-7-20(8-5-18)34-13-3-11-31-16-28-15-29-31;1-2-13-35-26(33)32-12-10-21-22-15-19(27)6-9-23(22)30-24(21)25(32)18-4-7-20(8-5-18)34-14-3-11-31-17-28-16-29-31/h5-10,12,15,17,19,27,32H,4,11,13-14,16,18H2,1-3H3;4-9,14-17,25,30H,3,10-13H2,1-2H3;4-9,14-16,25,30H,1,3,10-13H2,2H3;1,4-9,15-17,25,30H,3,10-14H2.

What are the key properties of 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1997.00 g/mol, XLogP of 22.09, 28 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157413761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).