1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate

C145H148ClN23O20S — CID 157414143

IUPAC1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCOC(C)=O)cc21.CCOC(=O)CNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC)cc1.CCOc1ccc2c(C#N)c(-c3ccc(N4CC(=O)NC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CCNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(Cc4ccccc4)C(=O)OC)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NCCCl)cc3)n(CC)c2c1
InChIInChI=1S/C30H30N4O4.C25H27N3O5S.C24H26N4O4.C22H23ClN4O2.C22H20N4O3.C22H22N4O2/c1-4-34-27-18-23(38-5-2)15-16-24(27)25(19-31)28(34)21-11-13-22(14-12-21)32-30(36)33-26(29(35)37-3)17-20-9-7-6-8-10-20;1-3-11-27-24-16-21(33-14-13-32-18(2)29)9-10-22(24)23(17-26)25(27)19-5-7-20(8-6-19)28-12-4-15-34(28,30)31;1-4-28-21-13-18(31-5-2)11-12-19(21)20(14-25)23(28)16-7-9-17(10-8-16)27-24(30)26-15-22(29)32-6-3;1-3-27-20-13-17(29-4-2)9-10-18(20)19(14-24)21(27)15-5-7-16(8-6-15)26-22(28)25-12-11-23;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-13-20(27)24-22(26)28;1-3-25-20-13-17(28-4-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)26-12-11-24-22(26)27/h6-16,18,26H,4-5,17H2,1-3H3,(H2,32,33,36);5-10,16H,3-4,11-15H2,1-2H3;7-13H,4-6,15H2,1-3H3,(H2,26,27,30);5-10,13H,3-4,11-12H2,1-2H3,(H2,25,26,28);5-11H,3-4,13H2,1-2H3,(H,24,27,28);5-10,13H,3-4,11-12H2,1-2H3,(H,24,27)
InChIKeyBOQICYBYVMTOCG-UHFFFAOYSA-N
MW2600.44 g/mol
LogP26.60
Rot. Bonds42

About 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate

1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 157414143) has the molecular formula C145H148ClN23O20S and a molecular weight of 2600.44 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID157414143
Molecular FormulaC145H148ClN23O20S
Molecular Weight2600.44 g/mol
Exact Mass2598.07
IUPAC Name1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCOC(C)=O)cc21.CCOC(=O)CNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC)cc1.CCOc1ccc2c(C#N)c(-c3ccc(N4CC(=O)NC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CCNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(Cc4ccccc4)C(=O)OC)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NCCCl)cc3)n(CC)c2c1
InChIInChI=1S/C30H30N4O4.C25H27N3O5S.C24H26N4O4.C22H23ClN4O2.C22H20N4O3.C22H22N4O2/c1-4-34-27-18-23(38-5-2)15-16-24(27)25(19-31)28(34)21-11-13-22(14-12-21)32-30(36)33-26(29(35)37-3)17-20-9-7-6-8-10-20;1-3-11-27-24-16-21(33-14-13-32-18(2)29)9-10-22(24)23(17-26)25(27)19-5-7-20(8-6-19)28-12-4-15-34(28,30)31;1-4-28-21-13-18(31-5-2)11-12-19(21)20(14-25)23(28)16-7-9-17(10-8-16)27-24(30)26-15-22(29)32-6-3;1-3-27-20-13-17(29-4-2)9-10-18(20)19(14-24)21(27)15-5-7-16(8-6-15)26-22(28)25-12-11-23;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-13-20(27)24-22(26)28;1-3-25-20-13-17(28-4-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)26-12-11-24-22(26)27/h6-16,18,26H,4-5,17H2,1-3H3,(H2,32,33,36);5-10,16H,3-4,11-15H2,1-2H3;7-13H,4-6,15H2,1-3H3,(H2,26,27,30);5-10,13H,3-4,11-12H2,1-2H3,(H2,25,26,28);5-11H,3-4,13H2,1-2H3,(H,24,27,28);5-10,13H,3-4,11-12H2,1-2H3,(H,24,27)
InChIKeyBOQICYBYVMTOCG-UHFFFAOYSA-N
XLogP26.60
TPSA549.12 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds42
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002600.44
LogP ≤ 526.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate (CID 157414143) is 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate is CCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OCCOC(C)=O)cc21.CCOC(=O)CNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC)cc1.CCOc1ccc2c(C#N)c(-c3ccc(N4CC(=O)NC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CCNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(Cc4ccccc4)C(=O)OC)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NCCCl)cc3)n(CC)c2c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is BOQICYBYVMTOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4.C25H27N3O5S.C24H26N4O4.C22H23ClN4O2.C22H20N4O3.C22H22N4O2/c1-4-34-27-18-23(38-5-2)15-16-24(27)25(19-31)28(34)21-11-13-22(14-12-21)32-30(36)33-26(29(35)37-3)17-20-9-7-6-8-10-20;1-3-11-27-24-16-21(33-14-13-32-18(2)29)9-10-22(24)23(17-26)25(27)19-5-7-20(8-6-19)28-12-4-15-34(28,30)31;1-4-28-21-13-18(31-5-2)11-12-19(21)20(14-25)23(28)16-7-9-17(10-8-16)27-24(30)26-15-22(29)32-6-3;1-3-27-20-13-17(29-4-2)9-10-18(20)19(14-24)21(27)15-5-7-16(8-6-15)26-22(28)25-12-11-23;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-13-20(27)24-22(26)28;1-3-25-20-13-17(28-4-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)26-12-11-24-22(26)27/h6-16,18,26H,4-5,17H2,1-3H3,(H2,32,33,36);5-10,16H,3-4,11-15H2,1-2H3;7-13H,4-6,15H2,1-3H3,(H2,26,27,30);5-10,13H,3-4,11-12H2,1-2H3,(H2,25,26,28);5-11H,3-4,13H2,1-2H3,(H,24,27,28);5-10,13H,3-4,11-12H2,1-2H3,(H,24,27).
What are the key properties of 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 2600.44 g/mol, XLogP of 26.60, 42 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]urea;2-[3-cyano-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propylindol-6-yl]oxyethyl acetate;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;ethyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]acetate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 157414143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).