but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C132H139Cl5N28O16 — CID 157448053

About but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157448053) has the molecular formula C132H139Cl5N28O16 and a molecular weight of 2551.01 g/mol. Its IUPAC name is but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157448053
• Molecular Formula: C132H139Cl5N28O16
• Molecular Weight: 2551.01 g/mol
• Exact Mass: 2546.94
• IUPAC Name: but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCn2cc(C#N)c(N)n2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN=C(N)N)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ncncn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ncncn2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCn2nc(N)cc2C)cc1
• InChI: InChI=1S/C28H25ClN6O3.C27H29ClN6O3.C27H30ClN5O4.C25H25ClN6O3.C25H30ClN5O3/c1-2-3-13-38-28(36)35-11-10-22-23-15-20(29)6-9-24(23)32-25(22)26(35)18-4-7-21(8-5-18)37-14-12-34-17-19(16-30)27(31)33-34;1-17(2)14-37-27(35)34-11-9-21-22-13-19(28)5-8-23(22)33-24(21)25(34)18-3-6-20(7-4-18)36-12-10-30-26-31-15-29-16-32-26;1-17-15-24(29)31-33(17)11-12-36-20-6-3-18(4-7-20)26-25-21(22-16-19(28)5-8-23(22)30-25)9-10-32(26)27(34)37-14-13-35-2;1-2-34-25(33)32-11-9-19-20-13-17(26)5-8-21(20)31-22(19)23(32)16-3-6-18(7-4-16)35-12-10-28-24-29-14-27-15-30-24;1-15(2)14-34-25(32)31-11-9-19-20-13-17(26)5-8-21(20)30-22(19)23(31)16-3-6-18(7-4-16)33-12-10-29-24(27)28/h4-9,15,17,26,32H,10-14H2,1H3,(H2,31,33);3-8,13,15-17,25,33H,9-12,14H2,1-2H3,(H,29,30,31,32);3-8,15-16,26,30H,9-14H2,1-2H3,(H2,29,31);3-8,13-15,23,31H,2,9-12H2,1H3,(H,27,28,29,30);3-8,13,15,23,30H,9-12,14H2,1-2H3,(H4,27,28,29)
• InChIKey: BSLOKXSCGZUFNF-UHFFFAOYSA-N
• XLogP: 23.43
• TPSA: 559.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2551.01
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157448053) is but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCn2cc(C#N)c(N)n2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN=C(N)N)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ncncn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ncncn2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCn2nc(N)cc2C)cc1.

What is the InChIKey of but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BSLOKXSCGZUFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3.C27H29ClN6O3.C27H30ClN5O4.C25H25ClN6O3.C25H30ClN5O3/c1-2-3-13-38-28(36)35-11-10-22-23-15-20(29)6-9-24(23)32-25(22)26(35)18-4-7-21(8-5-18)37-14-12-34-17-19(16-30)27(31)33-34;1-17(2)14-37-27(35)34-11-9-21-22-13-19(28)5-8-23(22)33-24(21)25(34)18-3-6-20(7-4-18)36-12-10-30-26-31-15-29-16-32-26;1-17-15-24(29)31-33(17)11-12-36-20-6-3-18(4-7-20)26-25-21(22-16-19(28)5-8-23(22)30-25)9-10-32(26)27(34)37-14-13-35-2;1-2-34-25(33)32-11-9-19-20-13-17(26)5-8-21(20)31-22(19)23(32)16-3-6-18(7-4-16)35-12-10-28-24-29-14-27-15-30-24;1-15(2)14-34-25(32)31-11-9-19-20-13-17(26)5-8-21(20)30-22(19)23(31)16-3-6-18(7-4-16)33-12-10-29-24(27)28/h4-9,15,17,26,32H,10-14H2,1H3,(H2,31,33);3-8,13,15-17,25,33H,9-12,14H2,1-2H3,(H,29,30,31,32);3-8,15-16,26,30H,9-14H2,1-2H3,(H2,29,31);3-8,13-15,23,31H,2,9-12H2,1H3,(H,27,28,29,30);3-8,13,15,23,30H,9-12,14H2,1-2H3,(H4,27,28,29).

What are the key properties of but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2551.01 g/mol, XLogP of 23.43, 36 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl 1-[4-[2-(3-amino-4-cyanopyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157448053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).