1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C115H109Cl2F5N14O16 — CID 157186406

About 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 157186406) has the molecular formula C115H109Cl2F5N14O16 and a molecular weight of 2109.11 g/mol. Its IUPAC name is 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 157186406
• Molecular Formula: C115H109Cl2F5N14O16
• Molecular Weight: 2109.11 g/mol
• Exact Mass: 2106.74
• IUPAC Name: 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: C#COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)OC)N2C(=O)CCl)cc1.C#Cc1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)OC)N2C(=O)CCl)cc1.CC(F)C1CN(CCOc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3C(=O)C(C)(F)F)c(F)c2)C1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncc1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1cnc[nH]1
• InChI: InChI=1S/C28H30F5N3O2.C24H19ClN2O5.C23H19ClN2O3.C21H21N3O3.C19H20N4O3/c1-15-10-20-19-6-4-5-7-23(19)34-25(20)26(36(15)27(37)28(3,32)33)24-21(30)11-18(12-22(24)31)38-9-8-35-13-17(14-35)16(2)29;1-3-32-23(29)15-10-8-14(9-11-15)22-21-17(16-6-4-5-7-18(16)26-21)12-19(24(30)31-2)27(22)20(28)13-25;1-3-14-8-10-15(11-9-14)22-21-17(16-6-4-5-7-18(16)25-21)12-19(23(28)29-2)26(22)20(27)13-24;1-3-18(25)24-17(21(26)27-2)12-15-14-6-4-5-7-16(14)23-19(15)20(24)13-8-10-22-11-9-13;1-3-16(24)23-15(19(25)26-2)8-12-11-6-4-5-7-13(11)22-17(12)18(23)14-9-20-10-21-14/h4-7,11-12,15-17,26,34H,8-10,13-14H2,1-3H3;1,4-11,19,22,26H,12-13H2,2H3;1,4-11,19,22,25H,12-13H2,2H3;4-11,17,20,23H,3,12H2,1-2H3;4-7,9-10,15,18,22H,3,8H2,1-2H3,(H,20,21)
• InChIKey: APEBCVPJRVGEPV-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 366.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.11
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 157186406) is 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is C#COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)OC)N2C(=O)CCl)cc1.C#Cc1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)OC)N2C(=O)CCl)cc1.CC(F)C1CN(CCOc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3C(=O)C(C)(F)F)c(F)c2)C1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncc1.CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1cnc[nH]1.

What is the InChIKey of 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is APEBCVPJRVGEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N3O2.C24H19ClN2O5.C23H19ClN2O3.C21H21N3O3.C19H20N4O3/c1-15-10-20-19-6-4-5-7-23(19)34-25(20)26(36(15)27(37)28(3,32)33)24-21(30)11-18(12-22(24)31)38-9-8-35-13-17(14-35)16(2)29;1-3-32-23(29)15-10-8-14(9-11-15)22-21-17(16-6-4-5-7-18(16)26-21)12-19(24(30)31-2)27(22)20(28)13-25;1-3-14-8-10-15(11-9-14)22-21-17(16-6-4-5-7-18(16)25-21)12-19(23(28)29-2)26(22)20(27)13-24;1-3-18(25)24-17(21(26)27-2)12-15-14-6-4-5-7-16(14)23-19(15)20(24)13-8-10-22-11-9-13;1-3-16(24)23-15(19(25)26-2)8-12-11-6-4-5-7-13(11)22-17(12)18(23)14-9-20-10-21-14/h4-7,11-12,15-17,26,34H,8-10,13-14H2,1-3H3;1,4-11,19,22,26H,12-13H2,2H3;1,4-11,19,22,25H,12-13H2,2H3;4-11,17,20,23H,3,12H2,1-2H3;4-7,9-10,15,18,22H,3,8H2,1-2H3,(H,20,21).

What are the key properties of 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 2109.11 g/mol, XLogP of 17.51, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2,6-difluoro-4-[2-[3-(1-fluoroethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-one;methyl 2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-(2-chloroacetyl)-1-(4-ethynylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(1H-imidazol-5-yl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 2-propanoyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 157186406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).