but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C116H112Cl7N11O18 — CID 157134081

About but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157134081) has the molecular formula C116H112Cl7N11O18 and a molecular weight of 2196.40 g/mol. Its IUPAC name is but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157134081
• Molecular Formula: C116H112Cl7N11O18
• Molecular Weight: 2196.40 g/mol
• Exact Mass: 2191.60
• IUPAC Name: but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC2CO2)cc1.CC(=O)NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CC(C)(C)OC(=O)N1CCC(COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C35H37Cl2N3O5.C29H27Cl2N3O5.C27H25Cl2N3O4.C25H23ClN2O4/c1-35(2,3)45-33(41)39-17-14-22(15-18-39)21-43-26-9-4-23(5-10-26)32-31-28(29-20-25(37)8-13-30(29)38-31)16-19-40(32)34(42)44-27-11-6-24(36)7-12-27;1-17(35)32-15-21(36)16-38-22-7-2-18(3-8-22)28-27-24(25-14-20(31)6-11-26(25)33-27)12-13-34(28)29(37)39-23-9-4-19(30)5-10-23;28-17-3-8-21(9-4-17)36-27(34)32-12-11-22-23-13-18(29)5-10-24(23)31-25(22)26(32)16-1-6-20(7-2-16)35-15-19(33)14-30;1-2-3-12-30-25(29)28-11-10-20-21-13-17(26)6-9-22(21)27-23(20)24(28)16-4-7-18(8-5-16)31-14-19-15-32-19/h4-13,20,22,32,38H,14-19,21H2,1-3H3;2-11,14,21,28,33,36H,12-13,15-16H2,1H3,(H,32,35);1-10,13,19,26,31,33H,11-12,14-15,30H2;4-9,13,19,24,27H,10-12,14-15H2,1H3
• InChIKey: AJKLWNYYYHQFFO-UHFFFAOYSA-N
• XLogP: 24.17
• TPSA: 355.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.40
LogP ≤ 5	24.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157134081) is but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]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-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC2CO2)cc1.CC(=O)NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CC(C)(C)OC(=O)N1CCC(COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AJKLWNYYYHQFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5.C29H27Cl2N3O5.C27H25Cl2N3O4.C25H23ClN2O4/c1-35(2,3)45-33(41)39-17-14-22(15-18-39)21-43-26-9-4-23(5-10-26)32-31-28(29-20-25(37)8-13-30(29)38-31)16-19-40(32)34(42)44-27-11-6-24(36)7-12-27;1-17(35)32-15-21(36)16-38-22-7-2-18(3-8-22)28-27-24(25-14-20(31)6-11-26(25)33-27)12-13-34(28)29(37)39-23-9-4-19(30)5-10-23;28-17-3-8-21(9-4-17)36-27(34)32-12-11-22-23-13-18(29)5-10-24(23)31-25(22)26(32)16-1-6-20(7-2-16)35-15-19(33)14-30;1-2-3-12-30-25(29)28-11-10-20-21-13-17(26)6-9-22(21)27-23(20)24(28)16-4-7-18(8-5-16)31-14-19-15-32-19/h4-13,20,22,32,38H,14-19,21H2,1-3H3;2-11,14,21,28,33,36H,12-13,15-16H2,1H3,(H,32,35);1-10,13,19,26,31,33H,11-12,14-15,30H2;4-9,13,19,24,27H,10-12,14-15H2,1H3.

What are the key properties of but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2196.40 g/mol, XLogP of 24.17, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-acetamido-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-(3-amino-2-hydroxypropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157134081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).