1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate

C219H229N41O24S2 — CID 160680197

IUPAC1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4cccn4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(SCCn4ccnc4)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4nccn4C)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4nccn4C)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncncn4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncnn4C)cc3n2CC2CC2)cc1
InChIInChI=1S/C29H31N5O3.C28H30N6O3S.C28H30N6OS.C28H32N4O3.C27H27N5O3.C27H29N3O5.C26H26N6O3.C26H24N6O3/c1-19(2)37-29(35)32-22-8-6-21(7-9-22)28-25(17-30)24-11-10-23(16-26(24)34(28)18-20-4-5-20)36-15-12-27-31-13-14-33(27)3;1-19(2)31-28(35)32-21-9-7-20(8-10-21)27-25(18-29)24-12-11-23(17-26(24)34(27)22-5-3-6-22)38(36,37)16-15-33-14-4-13-30-33;1-19(2)31-28(35)32-21-8-6-20(7-9-21)27-25(17-29)24-11-10-23(36-15-14-33-13-12-30-18-33)16-26(24)34(27)22-4-3-5-22;1-18(2)30-28(33)31-20-8-6-19(7-9-20)27-25(17-29)24-11-10-23(35-22-12-14-34-15-13-22)16-26(24)32(27)21-4-3-5-21;1-17(2)34-27(33)30-20-8-6-19(7-9-20)25-23(15-28)22-11-10-21(35-26-29-12-13-31(26)3)14-24(22)32(25)16-18-4-5-18;1-17(2)34-27(31)29-20-7-5-19(6-8-20)26-24(12-28)23-10-9-21(35-22-14-32-16-33-15-22)11-25(23)30(26)13-18-3-4-18;1-16(2)34-26(33)30-19-8-6-18(7-9-19)24-22(13-27)21-11-10-20(35-25-28-15-29-31(25)3)12-23(21)32(24)14-17-4-5-17;1-16(2)34-26(33)31-19-7-5-18(6-8-19)24-22(12-27)21-10-9-20(35-25-29-14-28-15-30-25)11-23(21)32(24)13-17-3-4-17/h6-11,13-14,16,19-20H,4-5,12,15,18H2,1-3H3,(H,32,35);4,7-14,17,19,22H,3,5-6,15-16H2,1-2H3,(H2,31,32,35);6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H2,31,32,35);6-11,16,18,21-22H,3-5,12-15H2,1-2H3,(H2,30,31,33);6-14,17-18H,4-5,16H2,1-3H3,(H,30,33);5-11,17-18,22H,3-4,13-16H2,1-2H3,(H,29,31);6-12,15-17H,4-5,14H2,1-3H3,(H,30,33);5-11,14-17H,3-4,13H2,1-2H3,(H,31,33)
InChIKeyROAROEVEKJCCTK-UHFFFAOYSA-N
MW3883.64 g/mol
LogP45.79
Rot. Bonds59

About 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate

1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 160680197) has the molecular formula C219H229N41O24S2 and a molecular weight of 3883.64 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID160680197
Molecular FormulaC219H229N41O24S2
Molecular Weight3883.64 g/mol
Exact Mass3880.74
IUPAC Name1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4cccn4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(SCCn4ccnc4)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4nccn4C)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4nccn4C)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncncn4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncnn4C)cc3n2CC2CC2)cc1
InChIInChI=1S/C29H31N5O3.C28H30N6O3S.C28H30N6OS.C28H32N4O3.C27H27N5O3.C27H29N3O5.C26H26N6O3.C26H24N6O3/c1-19(2)37-29(35)32-22-8-6-21(7-9-22)28-25(17-30)24-11-10-23(16-26(24)34(28)18-20-4-5-20)36-15-12-27-31-13-14-33(27)3;1-19(2)31-28(35)32-21-9-7-20(8-10-21)27-25(18-29)24-12-11-23(17-26(24)34(27)22-5-3-6-22)38(36,37)16-15-33-14-4-13-30-33;1-19(2)31-28(35)32-21-8-6-20(7-9-21)27-25(17-29)24-11-10-23(36-15-14-33-13-12-30-18-33)16-26(24)34(27)22-4-3-5-22;1-18(2)30-28(33)31-20-8-6-19(7-9-20)27-25(17-29)24-11-10-23(35-22-12-14-34-15-13-22)16-26(24)32(27)21-4-3-5-21;1-17(2)34-27(33)30-20-8-6-19(7-9-20)25-23(15-28)22-11-10-21(35-26-29-12-13-31(26)3)14-24(22)32(25)16-18-4-5-18;1-17(2)34-27(31)29-20-7-5-19(6-8-20)26-24(12-28)23-10-9-21(35-22-14-32-16-33-15-22)11-25(23)30(26)13-18-3-4-18;1-16(2)34-26(33)30-19-8-6-18(7-9-19)24-22(13-27)21-11-10-20(35-25-28-15-29-31(25)3)12-23(21)32(24)14-17-4-5-17;1-16(2)34-26(33)31-19-7-5-18(6-8-19)24-22(12-27)21-10-9-20(35-25-29-14-28-15-30-25)11-23(21)32(24)13-17-3-4-17/h6-11,13-14,16,19-20H,4-5,12,15,18H2,1-3H3,(H,32,35);4,7-14,17,19,22H,3,5-6,15-16H2,1-2H3,(H2,31,32,35);6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H2,31,32,35);6-11,16,18,21-22H,3-5,12-15H2,1-2H3,(H2,30,31,33);6-14,17-18H,4-5,16H2,1-3H3,(H,30,33);5-11,17-18,22H,3-4,13-16H2,1-2H3,(H,29,31);6-12,15-17H,4-5,14H2,1-3H3,(H,30,33);5-11,14-17H,3-4,13H2,1-2H3,(H,31,33)
InChIKeyROAROEVEKJCCTK-UHFFFAOYSA-N
XLogP45.79
TPSA802.67 Ų
H-Bond Donors11
H-Bond Acceptors55
Rotatable Bonds59
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003883.64
LogP ≤ 545.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate (CID 160680197) is 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4cccn4)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(SCCn4ccnc4)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCc4nccn4C)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4nccn4C)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncncn4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncnn4C)cc3n2CC2CC2)cc1.
What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is ROAROEVEKJCCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.C28H30N6O3S.C28H30N6OS.C28H32N4O3.C27H27N5O3.C27H29N3O5.C26H26N6O3.C26H24N6O3/c1-19(2)37-29(35)32-22-8-6-21(7-9-22)28-25(17-30)24-11-10-23(16-26(24)34(28)18-20-4-5-20)36-15-12-27-31-13-14-33(27)3;1-19(2)31-28(35)32-21-9-7-20(8-10-21)27-25(18-29)24-12-11-23(17-26(24)34(27)22-5-3-6-22)38(36,37)16-15-33-14-4-13-30-33;1-19(2)31-28(35)32-21-8-6-20(7-9-21)27-25(17-29)24-11-10-23(36-15-14-33-13-12-30-18-33)16-26(24)34(27)22-4-3-5-22;1-18(2)30-28(33)31-20-8-6-19(7-9-20)27-25(17-29)24-11-10-23(35-22-12-14-34-15-13-22)16-26(24)32(27)21-4-3-5-21;1-17(2)34-27(33)30-20-8-6-19(7-9-20)25-23(15-28)22-11-10-21(35-26-29-12-13-31(26)3)14-24(22)32(25)16-18-4-5-18;1-17(2)34-27(31)29-20-7-5-19(6-8-20)26-24(12-28)23-10-9-21(35-22-14-32-16-33-15-22)11-25(23)30(26)13-18-3-4-18;1-16(2)34-26(33)30-19-8-6-18(7-9-19)24-22(13-27)21-11-10-20(35-25-28-15-29-31(25)3)12-23(21)32(24)14-17-4-5-17;1-16(2)34-26(33)31-19-7-5-18(6-8-19)24-22(12-27)21-10-9-20(35-25-29-14-28-15-30-25)11-23(21)32(24)13-17-3-4-17/h6-11,13-14,16,19-20H,4-5,12,15,18H2,1-3H3,(H,32,35);4,7-14,17,19,22H,3,5-6,15-16H2,1-2H3,(H2,31,32,35);6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H2,31,32,35);6-11,16,18,21-22H,3-5,12-15H2,1-2H3,(H2,30,31,33);6-14,17-18H,4-5,16H2,1-3H3,(H,30,33);5-11,17-18,22H,3-4,13-16H2,1-2H3,(H,29,31);6-12,15-17H,4-5,14H2,1-3H3,(H,30,33);5-11,14-17H,3-4,13H2,1-2H3,(H,31,33).
What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate?
1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 3883.64 g/mol, XLogP of 45.79, 59 rotatable bonds, 11 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfanyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-(2-pyrazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 160680197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).