3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate

C287H320N32O40S — CID 157129370

IUPAC3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)NC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CC(C)NS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.CCCCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCOC(CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1)OCC.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCCCC4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)O)cc3n2C2CCC2)cc1)C1CC1.N#Cc1c(-c2ccc(OC(=O)NC3CCCC3)cc2)n(CC2CC2)c2cc(OC3CCOCC3)ccc12.N#Cc1c(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(CC2CC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C31H34N4O3.C31H35N3O4.C30H37N3O5.C30H33N3O4.C29H33N3O4.2C28H31N3O4.C27H32N4O4S.C27H29N3O4.C26H25N3O4/c1-20(21-8-9-21)38-31(37)33-24-13-10-22(11-14-24)29-27(19-32)26-15-12-23(30(36)34-16-3-2-4-17-34)18-28(26)35(29)25-6-5-7-25;32-19-28-27-13-12-26(37-25-14-16-36-17-15-25)18-29(27)34(20-21-6-7-21)30(28)22-8-10-24(11-9-22)38-31(35)33-23-4-2-1-3-5-23;1-5-35-28(36-6-2)16-17-37-24-14-15-25-26(19-31)29(33(27(25)18-24)23-8-7-9-23)21-10-12-22(13-11-21)32-30(34)38-20(3)4;31-18-27-26-12-11-25(36-24-13-15-35-16-14-24)17-28(26)33(19-20-5-6-20)29(27)21-7-9-23(10-8-21)37-30(34)32-22-3-1-2-4-22;1-2-3-14-31-29(33)36-22-8-6-21(7-9-22)28-26(18-30)25-11-10-24(35-23-12-15-34-16-13-23)17-27(25)32(28)19-20-4-5-20;1-18(2)30-28(32)35-21-7-5-20(6-8-21)27-25(16-29)24-10-9-23(34-22-11-13-33-14-12-22)15-26(24)31(27)17-19-3-4-19;1-2-13-30-28(32)35-21-7-5-20(6-8-21)27-25(17-29)24-10-9-23(34-22-11-14-33-15-12-22)16-26(24)31(27)18-19-3-4-19;1-18(2)29-36(32,33)30-20-8-6-19(7-9-20)27-25(17-28)24-11-10-23(35-22-12-14-34-15-13-22)16-26(24)31(27)21-4-3-5-21;1-2-29-27(31)34-20-7-5-19(6-8-20)26-24(16-28)23-10-9-22(33-21-11-13-32-14-12-21)15-25(23)30(26)17-18-3-4-18;1-15(16-5-6-16)33-26(32)28-19-10-7-17(8-11-19)24-22(14-27)21-12-9-18(25(30)31)13-23(21)29(24)20-3-2-4-20/h10-15,18,20-21,25H,2-9,16-17H2,1H3,(H,33,37);8-13,18,21,23,25H,1-7,14-17,20H2,(H,33,35);10-15,18,20,23,28H,5-9,16-17H2,1-4H3,(H,32,34);7-12,17,20,22,24H,1-6,13-16,19H2,(H,32,34);6-11,17,20,23H,2-5,12-16,19H2,1H3,(H,31,33);5-10,15,18-19,22H,3-4,11-14,17H2,1-2H3,(H,30,32);5-10,16,19,22H,2-4,11-15,18H2,1H3,(H,30,32);6-11,16,18,21-22,29-30H,3-5,12-15H2,1-2H3;5-10,15,18,21H,2-4,11-14,17H2,1H3,(H,29,31);7-13,15-16,20H,2-6H2,1H3,(H,28,32)(H,30,31)/t20-;;;;;;;;;15-/m1........1/s1
InChIKeyAIWNQSJVDXFTEB-JMYRLACCSA-N
MW4889.97 g/mol
LogP60.31
Rot. Bonds77

About 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate

3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate (PubChem CID 157129370) has the molecular formula C287H320N32O40S and a molecular weight of 4889.97 g/mol. Its IUPAC name is 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate
PubChem CID157129370
Molecular FormulaC287H320N32O40S
Molecular Weight4889.97 g/mol
Exact Mass4886.37
IUPAC Name3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)NC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CC(C)NS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.CCCCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCOC(CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1)OCC.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCCCC4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)O)cc3n2C2CCC2)cc1)C1CC1.N#Cc1c(-c2ccc(OC(=O)NC3CCCC3)cc2)n(CC2CC2)c2cc(OC3CCOCC3)ccc12.N#Cc1c(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(CC2CC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C31H34N4O3.C31H35N3O4.C30H37N3O5.C30H33N3O4.C29H33N3O4.2C28H31N3O4.C27H32N4O4S.C27H29N3O4.C26H25N3O4/c1-20(21-8-9-21)38-31(37)33-24-13-10-22(11-14-24)29-27(19-32)26-15-12-23(30(36)34-16-3-2-4-17-34)18-28(26)35(29)25-6-5-7-25;32-19-28-27-13-12-26(37-25-14-16-36-17-15-25)18-29(27)34(20-21-6-7-21)30(28)22-8-10-24(11-9-22)38-31(35)33-23-4-2-1-3-5-23;1-5-35-28(36-6-2)16-17-37-24-14-15-25-26(19-31)29(33(27(25)18-24)23-8-7-9-23)21-10-12-22(13-11-21)32-30(34)38-20(3)4;31-18-27-26-12-11-25(36-24-13-15-35-16-14-24)17-28(26)33(19-20-5-6-20)29(27)21-7-9-23(10-8-21)37-30(34)32-22-3-1-2-4-22;1-2-3-14-31-29(33)36-22-8-6-21(7-9-22)28-26(18-30)25-11-10-24(35-23-12-15-34-16-13-23)17-27(25)32(28)19-20-4-5-20;1-18(2)30-28(32)35-21-7-5-20(6-8-21)27-25(16-29)24-10-9-23(34-22-11-13-33-14-12-22)15-26(24)31(27)17-19-3-4-19;1-2-13-30-28(32)35-21-7-5-20(6-8-21)27-25(17-29)24-10-9-23(34-22-11-14-33-15-12-22)16-26(24)31(27)18-19-3-4-19;1-18(2)29-36(32,33)30-20-8-6-19(7-9-20)27-25(17-28)24-11-10-23(35-22-12-14-34-15-13-22)16-26(24)31(27)21-4-3-5-21;1-2-29-27(31)34-20-7-5-19(6-8-20)26-24(16-28)23-10-9-22(33-21-11-13-32-14-12-21)15-25(23)30(26)17-18-3-4-18;1-15(16-5-6-16)33-26(32)28-19-10-7-17(8-11-19)24-22(14-27)21-12-9-18(25(30)31)13-23(21)29(24)20-3-2-4-20/h10-15,18,20-21,25H,2-9,16-17H2,1H3,(H,33,37);8-13,18,21,23,25H,1-7,14-17,20H2,(H,33,35);10-15,18,20,23,28H,5-9,16-17H2,1-4H3,(H,32,34);7-12,17,20,22,24H,1-6,13-16,19H2,(H,32,34);6-11,17,20,23H,2-5,12-16,19H2,1H3,(H,31,33);5-10,15,18-19,22H,3-4,11-14,17H2,1-2H3,(H,30,32);5-10,16,19,22H,2-4,11-15,18H2,1H3,(H,30,32);6-11,16,18,21-22,29-30H,3-5,12-15H2,1-2H3;5-10,15,18,21H,2-4,11-14,17H2,1H3,(H,29,31);7-13,15-16,20H,2-6H2,1H3,(H,28,32)(H,30,31)/t20-;;;;;;;;;15-/m1........1/s1
InChIKeyAIWNQSJVDXFTEB-JMYRLACCSA-N
XLogP60.31
TPSA904.89 Ų
H-Bond Donors12
H-Bond Acceptors59
Rotatable Bonds77
Heavy Atoms360
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004889.97
LogP ≤ 560.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1059

Analyze 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate (CID 157129370) is 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate is CC(C)NC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CC(C)NS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.CCCCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCNC(=O)Oc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CCOC(CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1)OCC.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCCCC4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)O)cc3n2C2CCC2)cc1)C1CC1.N#Cc1c(-c2ccc(OC(=O)NC3CCCC3)cc2)n(CC2CC2)c2cc(OC3CCOCC3)ccc12.N#Cc1c(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(CC2CC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is AIWNQSJVDXFTEB-JMYRLACCSA-N. The full InChI is InChI=1S/C31H34N4O3.C31H35N3O4.C30H37N3O5.C30H33N3O4.C29H33N3O4.2C28H31N3O4.C27H32N4O4S.C27H29N3O4.C26H25N3O4/c1-20(21-8-9-21)38-31(37)33-24-13-10-22(11-14-24)29-27(19-32)26-15-12-23(30(36)34-16-3-2-4-17-34)18-28(26)35(29)25-6-5-7-25;32-19-28-27-13-12-26(37-25-14-16-36-17-15-25)18-29(27)34(20-21-6-7-21)30(28)22-8-10-24(11-9-22)38-31(35)33-23-4-2-1-3-5-23;1-5-35-28(36-6-2)16-17-37-24-14-15-25-26(19-31)29(33(27(25)18-24)23-8-7-9-23)21-10-12-22(13-11-21)32-30(34)38-20(3)4;31-18-27-26-12-11-25(36-24-13-15-35-16-14-24)17-28(26)33(19-20-5-6-20)29(27)21-7-9-23(10-8-21)37-30(34)32-22-3-1-2-4-22;1-2-3-14-31-29(33)36-22-8-6-21(7-9-22)28-26(18-30)25-11-10-24(35-23-12-15-34-16-13-23)17-27(25)32(28)19-20-4-5-20;1-18(2)30-28(32)35-21-7-5-20(6-8-21)27-25(16-29)24-10-9-23(34-22-11-13-33-14-12-22)15-26(24)31(27)17-19-3-4-19;1-2-13-30-28(32)35-21-7-5-20(6-8-21)27-25(17-29)24-10-9-23(34-22-11-14-33-15-12-22)16-26(24)31(27)18-19-3-4-19;1-18(2)29-36(32,33)30-20-8-6-19(7-9-20)27-25(17-28)24-11-10-23(35-22-12-14-34-15-13-22)16-26(24)31(27)21-4-3-5-21;1-2-29-27(31)34-20-7-5-19(6-8-20)26-24(16-28)23-10-9-22(33-21-11-13-32-14-12-21)15-25(23)30(26)17-18-3-4-18;1-15(16-5-6-16)33-26(32)28-19-10-7-17(8-11-19)24-22(14-27)21-12-9-18(25(30)31)13-23(21)29(24)20-3-2-4-20/h10-15,18,20-21,25H,2-9,16-17H2,1H3,(H,33,37);8-13,18,21,23,25H,1-7,14-17,20H2,(H,33,35);10-15,18,20,23,28H,5-9,16-17H2,1-4H3,(H,32,34);7-12,17,20,22,24H,1-6,13-16,19H2,(H,32,34);6-11,17,20,23H,2-5,12-16,19H2,1H3,(H,31,33);5-10,15,18-19,22H,3-4,11-14,17H2,1-2H3,(H,30,32);5-10,16,19,22H,2-4,11-15,18H2,1H3,(H,30,32);6-11,16,18,21-22,29-30H,3-5,12-15H2,1-2H3;5-10,15,18,21H,2-4,11-14,17H2,1H3,(H,29,31);7-13,15-16,20H,2-6H2,1H3,(H,28,32)(H,30,31)/t20-;;;;;;;;;15-/m1........1/s1.
What are the key properties of 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate?
3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 4889.97 g/mol, XLogP of 60.31, 77 rotatable bonds, 12 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indole-6-carboxylic acid;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-butylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclohexylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-cyclopentylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-ethylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propan-2-ylcarbamate;[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl] N-propylcarbamate;1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(propan-2-ylsulfamoylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(3,3-diethoxypropoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 157129370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).