but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate

C129H109Br3Cl2F6N12O13S3 — CID 159300633

About but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate

but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate (PubChem CID 159300633) has the molecular formula C129H109Br3Cl2F6N12O13S3 and a molecular weight of 2556.17 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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate.

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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
• PubChem CID: 159300633
• Molecular Formula: C129H109Br3Cl2F6N12O13S3
• Molecular Weight: 2556.17 g/mol
• Exact Mass: 2550.42
• IUPAC Name: but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
• SMILES: CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC2CO2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ccncc2)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Br)cc34)C2c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H29ClN4O4.C26H20BrFN2O3S.C25H17BrF4N2OS.C25H20BrFN2OS.C25H23ClN2O4/c1-35-16-17-37-28(34)33-14-10-23-24-18-20(29)4-7-25(24)32-26(23)27(33)19-2-5-22(6-3-19)36-15-13-31-21-8-11-30-12-9-21;1-32-25(31)16-4-2-15(3-5-16)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)26(34)33-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-32(24(34)33-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(31)30-19-9-7-18(27)8-10-19;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/h2-9,11-12,18,27,32H,10,13-17H2,1H3,(H,30,31);2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;4-9,13,19,24,27H,10-12,14-15H2,1H3
• InChIKey: LBHCRGFZXVBRCY-UHFFFAOYSA-N
• XLogP: 30.40
• TPSA: 266.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2556.17
LogP ≤ 5	30.40
H-Bond Donors ≤ 5	6
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate (CID 159300633) is but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate.

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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate is CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC2CO2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2ccncc2)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Br)cc34)C2c2ccc(C(F)(F)F)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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

The InChIKey is LBHCRGFZXVBRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4.C26H20BrFN2O3S.C25H17BrF4N2OS.C25H20BrFN2OS.C25H23ClN2O4/c1-35-16-17-37-28(34)33-14-10-23-24-18-20(29)4-7-25(24)32-26(23)27(33)19-2-5-22(6-3-19)36-15-13-31-21-8-11-30-12-9-21;1-32-25(31)16-4-2-15(3-5-16)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)26(34)33-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-32(24(34)33-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(31)30-19-9-7-18(27)8-10-19;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/h2-9,11-12,18,27,32H,10,13-17H2,1H3,(H,30,31);2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

but-2-ynyl 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate has a molecular weight of 2556.17 g/mol, XLogP of 30.40, 21 rotatable bonds, 6 hydrogen bond donors, and 18 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;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate is sourced from PubChem (CID 159300633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).