1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

C170H188N32O18S — CID 158229973

About 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 158229973) has the molecular formula C170H188N32O18S and a molecular weight of 2999.65 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 158229973
• Molecular Formula: C170H188N32O18S
• Molecular Weight: 2999.65 g/mol
• Exact Mass: 2997.45
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCSC4COCOC4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4cncn4C)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4nccn4C)cc3n2C2CCC2)cc1.Cc1nc(CCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC(C)C)cc4)n(C4CCC4)c3c2)no1.Cc1noc(CCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC(C)C)cc4)n(C4CCC4)c3c2)n1
• InChI: InChI=1S/2C29H32N6O2.C29H34N4O4S.2C28H30N6O3.C27H30N4O4/c1-19(2)32-29(36)33-21-9-7-20(8-10-21)28-25(18-30)24-12-11-23(17-26(24)35(28)22-5-4-6-22)37-16-13-27-31-14-15-34(27)3;1-19(2)32-29(36)33-21-9-7-20(8-10-21)28-26(16-30)25-12-11-24(15-27(25)35(28)22-5-4-6-22)37-14-13-23-17-31-18-34(23)3;1-19(2)31-29(34)32-21-8-6-20(7-9-21)28-26(15-30)25-11-10-23(14-27(25)33(28)22-4-3-5-22)37-12-13-38-24-16-35-18-36-17-24;1-17(2)30-28(35)32-20-9-7-19(8-10-20)27-24(16-29)23-12-11-22(15-25(23)34(27)21-5-4-6-21)36-14-13-26-31-18(3)37-33-26;1-17(2)30-28(35)32-20-9-7-19(8-10-20)27-24(16-29)23-12-11-22(15-25(23)34(27)21-5-4-6-21)36-14-13-26-31-18(3)33-37-26;1-17(2)29-27(32)30-19-8-6-18(7-9-19)26-24(13-28)23-11-10-21(35-22-14-33-16-34-15-22)12-25(23)31(26)20-4-3-5-20/h7-12,14-15,17,19,22H,4-6,13,16H2,1-3H3,(H2,32,33,36);7-12,15,17-19,22H,4-6,13-14H2,1-3H3,(H2,32,33,36);6-11,14,19,22,24H,3-5,12-13,16-18H2,1-2H3,(H2,31,32,34);2*7-12,15,17,21H,4-6,13-14H2,1-3H3,(H2,30,32,35);6-12,17,20,22H,3-5,14-16H2,1-2H3,(H2,29,30,32)
• InChIKey: GEGJYLMOYGINCK-UHFFFAOYSA-N
• XLogP: 34.18
• TPSA: 624.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 47
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2999.65
LogP ≤ 5	34.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (CID 158229973) is 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCSC4COCOC4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4cncn4C)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4nccn4C)cc3n2C2CCC2)cc1.Cc1nc(CCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC(C)C)cc4)n(C4CCC4)c3c2)no1.Cc1noc(CCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC(C)C)cc4)n(C4CCC4)c3c2)n1.

What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is GEGJYLMOYGINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32N6O2.C29H34N4O4S.2C28H30N6O3.C27H30N4O4/c1-19(2)32-29(36)33-21-9-7-20(8-10-21)28-25(18-30)24-12-11-23(17-26(24)35(28)22-5-4-6-22)37-16-13-27-31-14-15-34(27)3;1-19(2)32-29(36)33-21-9-7-20(8-10-21)28-26(16-30)25-12-11-24(15-27(25)35(28)22-5-4-6-22)37-14-13-23-17-31-18-34(23)3;1-19(2)31-29(34)32-21-8-6-20(7-9-21)28-26(15-30)25-11-10-23(14-27(25)33(28)22-4-3-5-22)37-12-13-38-24-16-35-18-36-17-24;1-17(2)30-28(35)32-20-9-7-19(8-10-20)27-24(16-29)23-12-11-22(15-25(23)34(27)21-5-4-6-21)36-14-13-26-31-18(3)37-33-26;1-17(2)30-28(35)32-20-9-7-19(8-10-20)27-24(16-29)23-12-11-22(15-25(23)34(27)21-5-4-6-21)36-14-13-26-31-18(3)33-37-26;1-17(2)29-27(32)30-19-8-6-18(7-9-19)26-24(13-28)23-11-10-21(35-22-14-33-16-34-15-22)12-25(23)31(26)20-4-3-5-20/h7-12,14-15,17,19,22H,4-6,13,16H2,1-3H3,(H2,32,33,36);7-12,15,17-19,22H,4-6,13-14H2,1-3H3,(H2,32,33,36);6-11,14,19,22,24H,3-5,12-13,16-18H2,1-2H3,(H2,31,32,34);2*7-12,15,17,21H,4-6,13-14H2,1-3H3,(H2,30,32,35);6-12,17,20,22H,3-5,14-16H2,1-2H3,(H2,29,30,32).

What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 2999.65 g/mol, XLogP of 34.18, 47 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-dioxan-5-ylsulfanyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methylimidazol-4-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 158229973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).