tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile

C130H140N19O20PS3 — CID 157449900

IUPACtert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NP(=O)(OCC)OCC)cc3)n(CC)c2c1.CCS(=O)(=O)N(C(C)=O)c1ccc(-c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)cc1.CCS(=O)(=O)Nc1ccc(-c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)cc1.CCn1c(-c2ccc(N3CCNC3=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(N3CCNC3=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(N)=S)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C24H28N2O6S.C23H28N3O4P.C22H26N2O5S.2C21H20N4O2.C19H18N4OS/c1-7-33(29,30)26(16(2)27)19-11-8-17(9-12-19)21-14-18-10-13-20(31-6)15-22(18)25(21)23(28)32-24(3,4)5;1-5-26-22-15-19(28-6-2)13-14-20(22)21(16-24)23(26)17-9-11-18(12-10-17)25-31(27,29-7-3)30-8-4;1-6-30(26,27)23-17-10-7-15(8-11-17)19-13-16-9-12-18(28-5)14-20(16)24(19)21(25)29-22(2,3)4;1-3-24-19-12-16(27-2)8-9-17(19)18(13-22)20(24)14-4-6-15(7-5-14)25-11-10-23-21(25)26;1-3-24-19-12-16(27-2)7-8-17(19)18(13-22)20(24)14-5-4-6-15(11-14)25-10-9-23-21(25)26;1-3-23-17-10-14(24-2)7-8-15(17)16(11-20)18(23)12-5-4-6-13(9-12)22-19(21)25/h8-15H,7H2,1-6H3;9-15H,5-8H2,1-4H3,(H,25,27);7-14,23H,6H2,1-5H3;4-9,12H,3,10-11H2,1-2H3,(H,23,26);4-8,11-12H,3,9-10H2,1-2H3,(H,23,26);4-10H,3H2,1-2H3,(H3,21,22,25)
InChIKeyBSRFPHYLMABLJM-UHFFFAOYSA-N
MW2415.84 g/mol
LogP27.20
Rot. Bonds32

About tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile

tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile (PubChem CID 157449900) has the molecular formula C130H140N19O20PS3 and a molecular weight of 2415.84 g/mol. Its IUPAC name is tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile
PubChem CID157449900
Molecular FormulaC130H140N19O20PS3
Molecular Weight2415.84 g/mol
Exact Mass2413.94
IUPAC Nametert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NP(=O)(OCC)OCC)cc3)n(CC)c2c1.CCS(=O)(=O)N(C(C)=O)c1ccc(-c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)cc1.CCS(=O)(=O)Nc1ccc(-c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)cc1.CCn1c(-c2ccc(N3CCNC3=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(N3CCNC3=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(N)=S)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C24H28N2O6S.C23H28N3O4P.C22H26N2O5S.2C21H20N4O2.C19H18N4OS/c1-7-33(29,30)26(16(2)27)19-11-8-17(9-12-19)21-14-18-10-13-20(31-6)15-22(18)25(21)23(28)32-24(3,4)5;1-5-26-22-15-19(28-6-2)13-14-20(22)21(16-24)23(26)17-9-11-18(12-10-17)25-31(27,29-7-3)30-8-4;1-6-30(26,27)23-17-10-7-15(8-11-17)19-13-16-9-12-18(28-5)14-20(16)24(19)21(25)29-22(2,3)4;1-3-24-19-12-16(27-2)8-9-17(19)18(13-22)20(24)14-4-6-15(7-5-14)25-11-10-23-21(25)26;1-3-24-19-12-16(27-2)7-8-17(19)18(13-22)20(24)14-5-4-6-15(11-14)25-10-9-23-21(25)26;1-3-23-17-10-14(24-2)7-8-15(17)16(11-20)18(23)12-5-4-6-13(9-12)22-19(21)25/h8-15H,7H2,1-6H3;9-15H,5-8H2,1-4H3,(H,25,27);7-14,23H,6H2,1-5H3;4-9,12H,3,10-11H2,1-2H3,(H,23,26);4-8,11-12H,3,9-10H2,1-2H3,(H,23,26);4-10H,3H2,1-2H3,(H3,21,22,25)
InChIKeyBSRFPHYLMABLJM-UHFFFAOYSA-N
XLogP27.20
TPSA483.63 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002415.84
LogP ≤ 527.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile?
The IUPAC name of tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile (CID 157449900) is tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile.
What is the SMILES notation for tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile?
The canonical SMILES for tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile is CCOc1ccc2c(C#N)c(-c3ccc(NP(=O)(OCC)OCC)cc3)n(CC)c2c1.CCS(=O)(=O)N(C(C)=O)c1ccc(-c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)cc1.CCS(=O)(=O)Nc1ccc(-c2cc3ccc(OC)cc3n2C(=O)OC(C)(C)C)cc1.CCn1c(-c2ccc(N3CCNC3=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(N3CCNC3=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(N)=S)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile?
The InChIKey is BSRFPHYLMABLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S.C23H28N3O4P.C22H26N2O5S.2C21H20N4O2.C19H18N4OS/c1-7-33(29,30)26(16(2)27)19-11-8-17(9-12-19)21-14-18-10-13-20(31-6)15-22(18)25(21)23(28)32-24(3,4)5;1-5-26-22-15-19(28-6-2)13-14-20(22)21(16-24)23(26)17-9-11-18(12-10-17)25-31(27,29-7-3)30-8-4;1-6-30(26,27)23-17-10-7-15(8-11-17)19-13-16-9-12-18(28-5)14-20(16)24(19)21(25)29-22(2,3)4;1-3-24-19-12-16(27-2)8-9-17(19)18(13-22)20(24)14-4-6-15(7-5-14)25-11-10-23-21(25)26;1-3-24-19-12-16(27-2)7-8-17(19)18(13-22)20(24)14-5-4-6-15(11-14)25-10-9-23-21(25)26;1-3-23-17-10-14(24-2)7-8-15(17)16(11-20)18(23)12-5-4-6-13(9-12)22-19(21)25/h8-15H,7H2,1-6H3;9-15H,5-8H2,1-4H3,(H,25,27);7-14,23H,6H2,1-5H3;4-9,12H,3,10-11H2,1-2H3,(H,23,26);4-8,11-12H,3,9-10H2,1-2H3,(H,23,26);4-10H,3H2,1-2H3,(H3,21,22,25).
What are the key properties of tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile?
tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile has a molecular weight of 2415.84 g/mol, XLogP of 27.20, 32 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[acetyl(ethylsulfonyl)amino]phenyl]-6-methoxyindole-1-carboxylate;tert-butyl 2-[4-(ethylsulfonylamino)phenyl]-6-methoxyindole-1-carboxylate;[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]thiourea;2-[4-(diethoxyphosphorylamino)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxy-2-[3-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 157449900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).