(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C113H138F10N12O9S — CID 157396869

About (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 157396869) has the molecular formula C113H138F10N12O9S and a molecular weight of 2030.47 g/mol. Its IUPAC name is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 157396869
• Molecular Formula: C113H138F10N12O9S
• Molecular Weight: 2030.47 g/mol
• Exact Mass: 2029.03
• IUPAC Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)=O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3S(=O)(=O)CC)c(F)c2)C1
• InChI: InChI=1S/C30H39F2N3O2.C28H33F4N3O2.C28H33F2N3O2.C27H33F2N3O3S/c1-5-6-11-34-15-21(16-34)37-20-13-24(31)27(25(32)14-20)29-28-23(22-9-7-8-10-26(22)33-28)12-19(2)35(29)17-30(3,4)18-36;1-3-18-13-34(14-18)8-9-37-19-11-22(29)25(23(30)12-19)27-26-21(20-6-4-5-7-24(20)33-26)10-17(2)35(27)15-28(31,32)16-36;1-4-5-10-32-15-20(16-32)35-19-12-23(29)26(24(30)13-19)28-27-22(11-17(2)33(28)14-18(3)34)21-8-6-7-9-25(21)31-27;1-4-6-11-31-15-19(16-31)35-18-13-22(28)25(23(29)14-18)27-26-21(20-9-7-8-10-24(20)30-26)12-17(3)32(27)36(33,34)5-2/h7-10,13-14,19,21,29,33,36H,5-6,11-12,15-18H2,1-4H3;4-7,11-12,17-18,27,33,36H,3,8-10,13-16H2,1-2H3;6-9,12-13,17,20,28,31H,4-5,10-11,14-16H2,1-3H3;7-10,13-14,17,19,27,30H,4-6,11-12,15-16H2,1-3H3/t19-,29-;17-,27-;17-,28-;17-,27-/m1111/s1
• InChIKey: BMRFCQLFMOOKGJ-NDFDMAJUSA-N
• XLogP: 21.02
• TPSA: 217.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.47
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 157396869) is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

What is the SMILES notation for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The canonical SMILES for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)=O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3S(=O)(=O)CC)c(F)c2)C1.

What is the InChIKey of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is BMRFCQLFMOOKGJ-NDFDMAJUSA-N. The full InChI is InChI=1S/C30H39F2N3O2.C28H33F4N3O2.C28H33F2N3O2.C27H33F2N3O3S/c1-5-6-11-34-15-21(16-34)37-20-13-24(31)27(25(32)14-20)29-28-23(22-9-7-8-10-26(22)33-28)12-19(2)35(29)17-30(3,4)18-36;1-3-18-13-34(14-18)8-9-37-19-11-22(29)25(23(30)12-19)27-26-21(20-6-4-5-7-24(20)33-26)10-17(2)35(27)15-28(31,32)16-36;1-4-5-10-32-15-20(16-32)35-19-12-23(29)26(24(30)13-19)28-27-22(11-17(2)33(28)14-18(3)34)21-8-6-7-9-25(21)31-27;1-4-6-11-31-15-19(16-31)35-18-13-22(28)25(23(29)14-18)27-26-21(20-9-7-8-10-24(20)30-26)12-17(3)32(27)36(33,34)5-2/h7-10,13-14,19,21,29,33,36H,5-6,11-12,15-18H2,1-4H3;4-7,11-12,17-18,27,33,36H,3,8-10,13-16H2,1-2H3;6-9,12-13,17,20,28,31H,4-5,10-11,14-16H2,1-3H3;7-10,13-14,17,19,27,30H,4-6,11-12,15-16H2,1-3H3/t19-,29-;17-,27-;17-,28-;17-,27-/m1111/s1.

What are the key properties of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 2030.47 g/mol, XLogP of 21.02, 34 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-ethylsulfonyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 157396869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).