1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile

C124H117F8N17O6S — CID 159790651

About 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile

1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile (PubChem CID 159790651) has the molecular formula C124H117F8N17O6S and a molecular weight of 2125.46 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile
• PubChem CID: 159790651
• Molecular Formula: C124H117F8N17O6S
• Molecular Weight: 2125.46 g/mol
• Exact Mass: 2123.90
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile
• SMILES: N#Cc1c(-c2ccc(NC(=S)NC3CCCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.N#Cc1c(-c2ccc(NCc3ccccc3C(F)(F)F)cc2)n(C2CCC2)c2cc(OCCn3ccnc3)ccc12.N#Cc1c(-c2ccc(NCc3ccccc3F)cc2)n(C2CCC2)c2cc(OCCn3ccnc3)ccc12.N#Cc1c(-c2ccc(Nc3ccc(F)c(C(F)(F)F)c3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
• InChI: InChI=1S/C32H28F3N5O.C31H27F4N3O2.C31H28FN5O.C30H34N4O2S/c33-32(34,35)29-7-2-1-4-23(29)20-38-24-10-8-22(9-11-24)31-28(19-36)27-13-12-26(41-17-16-39-15-14-37-21-39)18-30(27)40(31)25-5-3-6-25;32-28-11-8-21(16-27(28)31(33,34)35)37-20-6-4-19(5-7-20)30-26(18-36)25-10-9-24(40-23-12-14-39-15-13-23)17-29(25)38(30)22-2-1-3-22;32-29-7-2-1-4-23(29)20-35-24-10-8-22(9-11-24)31-28(19-33)27-13-12-26(38-17-16-36-15-14-34-21-36)18-30(27)37(31)25-5-3-6-25;31-19-27-26-13-12-25(36-24-14-16-35-17-15-24)18-28(26)34(23-6-3-7-23)29(27)20-8-10-22(11-9-20)33-30(37)32-21-4-1-2-5-21/h1-2,4,7-15,18,21,25,38H,3,5-6,16-17,20H2;4-11,16-17,22-23,37H,1-3,12-15H2;1-2,4,7-15,18,21,25,35H,3,5-6,16-17,20H2;8-13,18,21,23-24H,1-7,14-17H2,(H2,32,33,37)
• InChIKey: NIMYQYCRNDIOLA-UHFFFAOYSA-N
• XLogP: 29.80
• TPSA: 266.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.46
LogP ≤ 5	29.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile (CID 159790651) is 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile.

What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile?

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile is N#Cc1c(-c2ccc(NC(=S)NC3CCCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.N#Cc1c(-c2ccc(NCc3ccccc3C(F)(F)F)cc2)n(C2CCC2)c2cc(OCCn3ccnc3)ccc12.N#Cc1c(-c2ccc(NCc3ccccc3F)cc2)n(C2CCC2)c2cc(OCCn3ccnc3)ccc12.N#Cc1c(-c2ccc(Nc3ccc(F)c(C(F)(F)F)c3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.

What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile?

The InChIKey is NIMYQYCRNDIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O.C31H27F4N3O2.C31H28FN5O.C30H34N4O2S/c33-32(34,35)29-7-2-1-4-23(29)20-38-24-10-8-22(9-11-24)31-28(19-36)27-13-12-26(41-17-16-39-15-14-37-21-39)18-30(27)40(31)25-5-3-6-25;32-28-11-8-21(16-27(28)31(33,34)35)37-20-6-4-19(5-7-20)30-26(18-36)25-10-9-24(40-23-12-14-39-15-13-23)17-29(25)38(30)22-2-1-3-22;32-29-7-2-1-4-23(29)20-35-24-10-8-22(9-11-24)31-28(19-33)27-13-12-26(38-17-16-36-15-14-34-21-36)18-30(27)37(31)25-5-3-6-25;31-19-27-26-13-12-25(36-24-14-16-35-17-15-24)18-28(26)34(23-6-3-7-23)29(27)20-8-10-22(11-9-20)33-30(37)32-21-4-1-2-5-21/h1-2,4,7-15,18,21,25,38H,3,5-6,16-17,20H2;4-11,16-17,22-23,37H,1-3,12-15H2;1-2,4,7-15,18,21,25,35H,3,5-6,16-17,20H2;8-13,18,21,23-24H,1-7,14-17H2,(H2,32,33,37).

What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile?

1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile has a molecular weight of 2125.46 g/mol, XLogP of 29.80, 30 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclopentylthiourea;1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile;1-cyclobutyl-2-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile;1-cyclobutyl-6-(2-imidazol-1-ylethoxy)-2-[4-[[2-(trifluoromethyl)phenyl]methylamino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 159790651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).