N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide

C256H237Cl4N57O18S2 — CID 158241171

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N(C)c2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)c(Cl)cn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C34H35N7O2.C33H30N8O2.C32H30ClN7O2.2C32H29ClN6O2.C32H28N8O2.C31H28N8O3S.C30H28ClN7O3S/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4;1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-39(2)17-7-12-29(41)36-22-15-13-21(14-16-22)31(42)40(3)24-9-6-8-23(18-24)37-32-35-20-27(33)30(38-32)26-19-34-28-11-5-4-10-25(26)28;1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28;1-39(2)16-6-11-31(40)37-22-14-12-21(13-15-22)32(41)38-24-8-5-7-23(17-24)36-30-18-26(28(33)20-35-30)27-19-34-29-10-4-3-9-25(27)29;1-40(2)16-6-11-29(41)36-23-14-12-21(13-15-23)31(42)37-24-7-5-8-25(17-24)38-32-35-19-22(18-33)30(39-32)27-20-34-28-10-4-3-9-26(27)28;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28;1-38(2)16-6-11-28(39)34-20-12-14-23(15-13-20)42(40,41)37-22-8-5-7-21(17-22)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40);4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);4-16,18-20,34H,17H2,1-3H3,(H,36,41)(H,35,37,38);3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41);3-15,17-20,34H,16H2,1-2H3,(H,35,36)(H,37,40)(H,38,41);3-15,17,19-20,34H,16H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37);3-15,17-19,32,37H,16H2,1-2H3,(H,34,39)(H,33,35,36)/b13-8+;9-6+;12-7+;5*11-6+
InChIKeyGFOBWYXQHBVEDH-HGIAXQTLSA-N
MW4606.04 g/mol
LogP49.41
Rot. Bonds75

About N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 158241171) has the molecular formula C256H237Cl4N57O18S2 and a molecular weight of 4606.04 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID158241171
Molecular FormulaC256H237Cl4N57O18S2
Molecular Weight4606.04 g/mol
Exact Mass4600.76
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N(C)c2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)c(Cl)cn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C34H35N7O2.C33H30N8O2.C32H30ClN7O2.2C32H29ClN6O2.C32H28N8O2.C31H28N8O3S.C30H28ClN7O3S/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4;1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-39(2)17-7-12-29(41)36-22-15-13-21(14-16-22)31(42)40(3)24-9-6-8-23(18-24)37-32-35-20-27(33)30(38-32)26-19-34-28-11-5-4-10-25(26)28;1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28;1-39(2)16-6-11-31(40)37-22-14-12-21(13-15-22)32(41)38-24-8-5-7-23(17-24)36-30-18-26(28(33)20-35-30)27-19-34-29-10-4-3-9-25(27)29;1-40(2)16-6-11-29(41)36-23-14-12-21(13-15-23)31(42)37-24-7-5-8-25(17-24)38-32-35-19-22(18-33)30(39-32)27-20-34-28-10-4-3-9-26(27)28;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28;1-38(2)16-6-11-28(39)34-20-12-14-23(15-13-20)42(40,41)37-22-8-5-7-21(17-22)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40);4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);4-16,18-20,34H,17H2,1-3H3,(H,36,41)(H,35,37,38);3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41);3-15,17-20,34H,16H2,1-2H3,(H,35,36)(H,37,40)(H,38,41);3-15,17,19-20,34H,16H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37);3-15,17-19,32,37H,16H2,1-2H3,(H,34,39)(H,33,35,36)/b13-8+;9-6+;12-7+;5*11-6+
InChIKeyGFOBWYXQHBVEDH-HGIAXQTLSA-N
XLogP49.41
TPSA991.26 Ų
H-Bond Donors31
H-Bond Acceptors51
Rotatable Bonds75
Heavy Atoms337
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004606.04
LogP ≤ 549.41
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1051

Analyze N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (CID 158241171) is N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is CC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N(C)c2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)c(Cl)cn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is GFOBWYXQHBVEDH-HGIAXQTLSA-N. The full InChI is InChI=1S/C34H35N7O2.C33H30N8O2.C32H30ClN7O2.2C32H29ClN6O2.C32H28N8O2.C31H28N8O3S.C30H28ClN7O3S/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4;1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-39(2)17-7-12-29(41)36-22-15-13-21(14-16-22)31(42)40(3)24-9-6-8-23(18-24)37-32-35-20-27(33)30(38-32)26-19-34-28-11-5-4-10-25(26)28;1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28;1-39(2)16-6-11-31(40)37-22-14-12-21(13-15-22)32(41)38-24-8-5-7-23(17-24)36-30-18-26(28(33)20-35-30)27-19-34-29-10-4-3-9-25(27)29;1-40(2)16-6-11-29(41)36-23-14-12-21(13-15-23)31(42)37-24-7-5-8-25(17-24)38-32-35-19-22(18-33)30(39-32)27-20-34-28-10-4-3-9-26(27)28;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28;1-38(2)16-6-11-28(39)34-20-12-14-23(15-13-20)42(40,41)37-22-8-5-7-21(17-22)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40);4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);4-16,18-20,34H,17H2,1-3H3,(H,36,41)(H,35,37,38);3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41);3-15,17-20,34H,16H2,1-2H3,(H,35,36)(H,37,40)(H,38,41);3-15,17,19-20,34H,16H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37);3-15,17-19,32,37H,16H2,1-2H3,(H,34,39)(H,33,35,36)/b13-8+;9-6+;12-7+;5*11-6+.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 4606.04 g/mol, XLogP of 49.41, 75 rotatable bonds, 31 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide;(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 158241171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).