(2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone

C116H135F9N12O10S — CID 158541689

About (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone

(2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone (PubChem CID 158541689) has the molecular formula C116H135F9N12O10S and a molecular weight of 2060.48 g/mol. Its IUPAC name is (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone.

Molecular Properties

• Compound Name: (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone
• PubChem CID: 158541689
• Molecular Formula: C116H135F9N12O10S
• Molecular Weight: 2060.48 g/mol
• Exact Mass: 2059.00
• IUPAC Name: (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone
• SMILES: CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)C3COC3)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)C3CSC3)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)CC(C)O)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)[C@@H](C)CF)c(F)c2)C1
• InChI: InChI=1S/C29H34F3N3O2.C29H33F2N3O3.C29H35F2N3O3.C29H33F2N3O2S/c1-4-19-15-34(16-19)9-10-37-20-12-23(31)26(24(32)13-20)28-27-22(21-7-5-6-8-25(21)33-27)11-18(3)35(28)29(36)17(2)14-30;1-3-18-13-33(14-18)8-9-37-20-11-23(30)26(24(31)12-20)28-27-22(21-6-4-5-7-25(21)32-27)10-17(2)34(28)29(35)19-15-36-16-19;1-4-19-15-33(16-19)9-10-37-20-13-23(30)27(24(31)14-20)29-28-22(21-7-5-6-8-25(21)32-28)11-17(2)34(29)26(36)12-18(3)35;1-3-18-13-33(14-18)8-9-36-20-11-23(30)26(24(31)12-20)28-27-22(21-6-4-5-7-25(21)32-27)10-17(2)34(28)29(35)19-15-37-16-19/h5-8,12-13,17-19,28,33H,4,9-11,14-16H2,1-3H3;4-7,11-12,17-19,28,32H,3,8-10,13-16H2,1-2H3;5-8,13-14,17-19,29,32,35H,4,9-12,15-16H2,1-3H3;4-7,11-12,17-19,28,32H,3,8-10,13-16H2,1-2H3/t17-,18+,28+;17-,28-;17-,18?,29-;17-,28-/m0111/s1
• InChIKey: HOPFXXXBQYFVSN-TWEFQVTNSA-N
• XLogP: 20.50
• TPSA: 223.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.48
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone?

The IUPAC name of (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone (CID 158541689) is (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone.

What is the SMILES notation for (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone?

The canonical SMILES for (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone is CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)C3COC3)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)C3CSC3)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)CC(C)O)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)[C@@H](C)CF)c(F)c2)C1.

What is the InChIKey of (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone?

The InChIKey is HOPFXXXBQYFVSN-TWEFQVTNSA-N. The full InChI is InChI=1S/C29H34F3N3O2.C29H33F2N3O3.C29H35F2N3O3.C29H33F2N3O2S/c1-4-19-15-34(16-19)9-10-37-20-12-23(31)26(24(32)13-20)28-27-22(21-7-5-6-8-25(21)33-27)11-18(3)35(28)29(36)17(2)14-30;1-3-18-13-33(14-18)8-9-37-20-11-23(30)26(24(31)12-20)28-27-22(21-6-4-5-7-25(21)32-27)10-17(2)34(28)29(35)19-15-36-16-19;1-4-19-15-33(16-19)9-10-37-20-13-23(30)27(24(31)14-20)29-28-22(21-7-5-6-8-25(21)32-28)11-17(2)34(29)26(36)12-18(3)35;1-3-18-13-33(14-18)8-9-36-20-11-23(30)26(24(31)12-20)28-27-22(21-6-4-5-7-25(21)32-27)10-17(2)34(28)29(35)19-15-37-16-19/h5-8,12-13,17-19,28,33H,4,9-11,14-16H2,1-3H3;4-7,11-12,17-19,28,32H,3,8-10,13-16H2,1-2H3;5-8,13-14,17-19,29,32,35H,4,9-12,15-16H2,1-3H3;4-7,11-12,17-19,28,32H,3,8-10,13-16H2,1-2H3/t17-,18+,28+;17-,28-;17-,18?,29-;17-,28-/m0111/s1.

What are the key properties of (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone?

(2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone has a molecular weight of 2060.48 g/mol, XLogP of 20.50, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(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]-3-fluoro-2-methylpropan-1-one;1-[(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]-3-hydroxybutan-1-one;[(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]-(oxetan-3-yl)methanone;[(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]-(thietan-3-yl)methanone is sourced from PubChem (CID 158541689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).