but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C108H104Cl6N16O12 — CID 157299012

About but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157299012) has the molecular formula C108H104Cl6N16O12 and a molecular weight of 2030.84 g/mol. Its IUPAC name is but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157299012
• Molecular Formula: C108H104Cl6N16O12
• Molecular Weight: 2030.84 g/mol
• Exact Mass: 2026.62
• IUPAC Name: but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C#CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.C=C(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCl)cc1.C=C(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.O=C(OCc1ccccc1Cl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1
• InChI: InChI=1S/C30H27Cl2N5O3.C27H26ClN5O3.C27H27ClN4O3.C24H24Cl2N2O3/c31-22-8-11-27-25(16-22)24-12-14-37(30(38)40-17-21-4-1-2-5-26(21)32)29(28(24)35-27)20-6-9-23(10-7-20)39-15-3-13-36-19-33-18-34-36;1-2-3-14-36-27(34)33-13-11-22-23-16-20(28)7-10-24(23)31-25(22)26(33)19-5-8-21(9-6-19)35-15-4-12-32-18-29-17-30-32;1-18(2)35-27(33)32-13-10-22-23-16-20(28)6-9-24(23)30-25(22)26(32)19-4-7-21(8-5-19)34-15-3-12-31-14-11-29-17-31;1-15(2)31-24(29)28-12-10-19-20-14-17(26)6-9-21(20)27-22(19)23(28)16-4-7-18(8-5-16)30-13-3-11-25/h1-2,4-11,16,18-19,29,35H,3,12-15,17H2;1,5-10,16-18,26,31H,3-4,11-15H2;4-9,11,14,16-17,26,30H,1,3,10,12-13,15H2,2H3;4-9,14,23,27H,1,3,10-13H2,2H3
• InChIKey: BBRFQQAKFHUOET-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 297.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.84
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157299012) is but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C#CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.C=C(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCl)cc1.C=C(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.O=C(OCc1ccccc1Cl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.

What is the InChIKey of but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BBRFQQAKFHUOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N5O3.C27H26ClN5O3.C27H27ClN4O3.C24H24Cl2N2O3/c31-22-8-11-27-25(16-22)24-12-14-37(30(38)40-17-21-4-1-2-5-26(21)32)29(28(24)35-27)20-6-9-23(10-7-20)39-15-3-13-36-19-33-18-34-36;1-2-3-14-36-27(34)33-13-11-22-23-16-20(28)7-10-24(23)31-25(22)26(33)19-5-8-21(9-6-19)35-15-4-12-32-18-29-17-30-32;1-18(2)35-27(33)32-13-10-22-23-16-20(28)6-9-24(23)30-25(22)26(32)19-4-7-21(8-5-19)34-15-3-12-31-14-11-29-17-31;1-15(2)31-24(29)28-12-10-19-20-14-17(26)6-9-21(20)27-22(19)23(28)16-4-7-18(8-5-16)30-13-3-11-25/h1-2,4-11,16,18-19,29,35H,3,12-15,17H2;1,5-10,16-18,26,31H,3-4,11-15H2;4-9,11,14,16-17,26,30H,1,3,10,12-13,15H2,2H3;4-9,14,23,27H,1,3,10-13H2,2H3.

What are the key properties of but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2030.84 g/mol, XLogP of 24.36, 29 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-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-chlorophenyl)methyl 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-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-1-en-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157299012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).