but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C104H114Cl6N12O14 — CID 160986164

About but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 160986164) has the molecular formula C104H114Cl6N12O14 and a molecular weight of 1968.84 g/mol. Its IUPAC name is but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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: but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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: 160986164
• Molecular Formula: C104H114Cl6N12O14
• Molecular Weight: 1968.84 g/mol
• Exact Mass: 1964.67
• IUPAC Name: but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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(OCCCCl)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCl)cc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(CCOC)CCOC)cc1
• InChI: InChI=1S/C29H38ClN3O5.C26H28ClN5O3.C25H24Cl2N2O3.C24H24Cl2N2O3/c1-4-37-29(34)33-14-12-24-25-20-22(30)8-11-26(25)31-27(24)28(33)21-6-9-23(10-7-21)38-17-5-13-32(15-18-35-2)16-19-36-3;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;1-2-3-14-32-25(30)29-13-11-20-21-16-18(27)7-10-22(21)28-23(20)24(29)17-5-8-19(9-6-17)31-15-4-12-26;1-2-13-31-24(29)28-12-10-19-20-15-17(26)6-9-21(20)27-22(19)23(28)16-4-7-18(8-5-16)30-14-3-11-25/h6-11,20,28,31H,4-5,12-19H2,1-3H3;4-9,15-17,25,30H,2-3,10-14H2,1H3;5-10,16,24,28H,4,11-15H2,1H3;2,4-9,15,23,27H,1,3,10-14H2
• InChIKey: TTZUQMLQQQMZNA-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 270.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.84
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 160986164) is but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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(OCCCCl)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCl)cc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(CCOC)CCOC)cc1.

What is the InChIKey of but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 TTZUQMLQQQMZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O5.C26H28ClN5O3.C25H24Cl2N2O3.C24H24Cl2N2O3/c1-4-37-29(34)33-14-12-24-25-20-22(30)8-11-26(25)31-27(24)28(33)21-6-9-23(10-7-21)38-17-5-13-32(15-18-35-2)16-19-36-3;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;1-2-3-14-32-25(30)29-13-11-20-21-16-18(27)7-10-22(21)28-23(20)24(29)17-5-8-19(9-6-17)31-15-4-12-26;1-2-13-31-24(29)28-12-10-19-20-15-17(26)6-9-21(20)27-22(19)23(28)16-4-7-18(8-5-16)30-14-3-11-25/h6-11,20,28,31H,4-5,12-19H2,1-3H3;4-9,15-17,25,30H,2-3,10-14H2,1H3;5-10,16,24,28H,4,11-15H2,1H3;2,4-9,15,23,27H,1,3,10-14H2.

What are the key properties of but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 1968.84 g/mol, XLogP of 22.70, 34 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-enyl 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 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 160986164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).