1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate

C175H189N29O18+2 — CID 158140967

IUPAC1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)N[C@H](C)CC)cc3)n(C3CCC3)c2c1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cc[nH]c4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cnc[nH]4)cc3n2C2CCC2)cc1)C1CC1.N#Cc1c(-c2ccc(NC(=O)OCC3CC3)cc2)n(C2CCC2)c2cc(OC[C@H]3CCCO3)ccc12
InChIInChI=1S/C31H33N5O3.C30H32N6O3.C30H31N5O3.C29H30N6O3.C29H31N3O4.C26H30N4O2/c1-21(22-6-7-22)39-31(37)34-24-10-8-23(9-11-24)30-28(19-32)27-13-12-26(18-29(27)36(30)25-4-2-5-25)38-17-3-15-35-16-14-33-20-35;1-20(21-6-7-21)39-30(37)34-23-10-8-22(9-11-23)29-27(17-31)26-13-12-25(16-28(26)36(29)24-4-2-5-24)38-15-3-14-35-19-32-18-33-35;1-20(21-5-6-21)38-30(36)33-23-9-7-22(8-10-23)29-27(18-31)26-12-11-25(37-16-15-34-14-13-32-19-34)17-28(26)35(29)24-3-2-4-24;1-19(20-5-6-20)38-29(36)33-22-9-7-21(8-10-22)28-26(16-30)25-12-11-24(37-14-13-34-18-31-17-32-34)15-27(25)35(28)23-3-2-4-23;30-16-26-25-13-12-23(35-18-24-5-2-14-34-24)15-27(25)32(22-3-1-4-22)28(26)20-8-10-21(11-9-20)31-29(33)36-17-19-6-7-19;1-4-17(3)28-26(31)29-19-11-9-18(10-12-19)25-23(16-27)22-14-13-21(32-5-2)15-24(22)30(25)20-7-6-8-20/h8-14,16,18,20-22,25H,2-7,15,17H2,1H3,(H,34,37);8-13,16,18-21,24H,2-7,14-15H2,1H3,(H,34,37);7-14,17,19-21,24H,2-6,15-16H2,1H3,(H,33,36);7-12,15,17-20,23H,2-6,13-14H2,1H3,(H,33,36);8-13,15,19,22,24H,1-7,14,17-18H2,(H,31,33);9-15,17,20H,4-8H2,1-3H3,(H2,28,29,31)/p+2/t21-;2*20-;19-;24-;17-/m111111/s1
InChIKeyZOZYDRBSFUHZJB-NZTFYKCKSA-P
MW2986.62 g/mol
LogP37.16
Rot. Bonds53

About 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate

1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate (PubChem CID 158140967) has the molecular formula C175H189N29O18+2 and a molecular weight of 2986.62 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate
PubChem CID158140967
Molecular FormulaC175H189N29O18+2
Molecular Weight2986.62 g/mol
Exact Mass2984.48
IUPAC Name1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)N[C@H](C)CC)cc3)n(C3CCC3)c2c1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cc[nH]c4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cnc[nH]4)cc3n2C2CCC2)cc1)C1CC1.N#Cc1c(-c2ccc(NC(=O)OCC3CC3)cc2)n(C2CCC2)c2cc(OC[C@H]3CCCO3)ccc12
InChIInChI=1S/C31H33N5O3.C30H32N6O3.C30H31N5O3.C29H30N6O3.C29H31N3O4.C26H30N4O2/c1-21(22-6-7-22)39-31(37)34-24-10-8-23(9-11-24)30-28(19-32)27-13-12-26(18-29(27)36(30)25-4-2-5-25)38-17-3-15-35-16-14-33-20-35;1-20(21-6-7-21)39-30(37)34-23-10-8-22(9-11-23)29-27(17-31)26-13-12-25(16-28(26)36(29)24-4-2-5-24)38-15-3-14-35-19-32-18-33-35;1-20(21-5-6-21)38-30(36)33-23-9-7-22(8-10-23)29-27(18-31)26-12-11-25(37-16-15-34-14-13-32-19-34)17-28(26)35(29)24-3-2-4-24;1-19(20-5-6-20)38-29(36)33-22-9-7-21(8-10-22)28-26(16-30)25-12-11-24(37-14-13-34-18-31-17-32-34)15-27(25)35(28)23-3-2-4-23;30-16-26-25-13-12-23(35-18-24-5-2-14-34-24)15-27(25)32(22-3-1-4-22)28(26)20-8-10-21(11-9-20)31-29(33)36-17-19-6-7-19;1-4-17(3)28-26(31)29-19-11-9-18(10-12-19)25-23(16-27)22-14-13-21(32-5-2)15-24(22)30(25)20-7-6-8-20/h8-14,16,18,20-22,25H,2-7,15,17H2,1H3,(H,34,37);8-13,16,18-21,24H,2-7,14-15H2,1H3,(H,34,37);7-14,17,19-21,24H,2-6,15-16H2,1H3,(H,33,36);7-12,15,17-20,23H,2-6,13-14H2,1H3,(H,33,36);8-13,15,19,22,24H,1-7,14,17-18H2,(H,31,33);9-15,17,20H,4-8H2,1-3H3,(H2,28,29,31)/p+2/t21-;2*20-;19-;24-;17-/m111111/s1
InChIKeyZOZYDRBSFUHZJB-NZTFYKCKSA-P
XLogP37.16
TPSA570.47 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds53
Heavy Atoms222
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002986.62
LogP ≤ 537.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate (CID 158140967) is 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate is CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)N[C@H](C)CC)cc3)n(C3CCC3)c2c1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cc[nH]c4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC[n+]4cnc[nH]4)cc3n2C2CCC2)cc1)C1CC1.N#Cc1c(-c2ccc(NC(=O)OCC3CC3)cc2)n(C2CCC2)c2cc(OC[C@H]3CCCO3)ccc12.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is ZOZYDRBSFUHZJB-NZTFYKCKSA-P. The full InChI is InChI=1S/C31H33N5O3.C30H32N6O3.C30H31N5O3.C29H30N6O3.C29H31N3O4.C26H30N4O2/c1-21(22-6-7-22)39-31(37)34-24-10-8-23(9-11-24)30-28(19-32)27-13-12-26(18-29(27)36(30)25-4-2-5-25)38-17-3-15-35-16-14-33-20-35;1-20(21-6-7-21)39-30(37)34-23-10-8-22(9-11-23)29-27(17-31)26-13-12-25(16-28(26)36(29)24-4-2-5-24)38-15-3-14-35-19-32-18-33-35;1-20(21-5-6-21)38-30(36)33-23-9-7-22(8-10-23)29-27(18-31)26-12-11-25(37-16-15-34-14-13-32-19-34)17-28(26)35(29)24-3-2-4-24;1-19(20-5-6-20)38-29(36)33-22-9-7-21(8-10-22)28-26(16-30)25-12-11-24(37-14-13-34-18-31-17-32-34)15-27(25)35(28)23-3-2-4-23;30-16-26-25-13-12-23(35-18-24-5-2-14-34-24)15-27(25)32(22-3-1-4-22)28(26)20-8-10-21(11-9-20)31-29(33)36-17-19-6-7-19;1-4-17(3)28-26(31)29-19-11-9-18(10-12-19)25-23(16-27)22-14-13-21(32-5-2)15-24(22)30(25)20-7-6-8-20/h8-14,16,18,20-22,25H,2-7,15,17H2,1H3,(H,34,37);8-13,16,18-21,24H,2-7,14-15H2,1H3,(H,34,37);7-14,17,19-21,24H,2-6,15-16H2,1H3,(H,33,36);7-12,15,17-20,23H,2-6,13-14H2,1H3,(H,33,36);8-13,15,19,22,24H,1-7,14,17-18H2,(H,31,33);9-15,17,20H,4-8H2,1-3H3,(H2,28,29,31)/p+2/t21-;2*20-;19-;24-;17-/m111111/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate?
1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 2986.62 g/mol, XLogP of 37.16, 53 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]urea;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-imidazol-3-ium-3-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethoxy]indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;cyclopropylmethyl N-[4-[3-cyano-1-cyclobutyl-6-[[(2R)-oxolan-2-yl]methoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 158140967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).