azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride

C130H173Br2Cl2N11O31 — CID 160838264

IUPACazane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride
SMILESC.C.C.C.CC(C)C(Br)C(=O)OC(C)(C)C.Cc1[nH]c2cccc(OC(C(=O)OC(C)(C)C)C(C)C)c2c1C(=O)C(N)=O.Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc2n1CCc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc21.Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)OC(C)(C)C)C(C)C)cccc2n1CBr.Cc1cc2c(O)cccc2[nH]1.Cc1cc2c(OC(C(=O)OC(C)(C)C)C(C)C)cccc2[nH]1.N.O=C(Cl)C(=O)Cl.Oc1ccccc1O
InChIInChI=1S/C41H44N4O11.C21H27BrN2O5.C20H26N2O5.C18H25NO3.C9H17BrO2.C9H9NO.C6H6O2.C2Cl2O2.4CH4.H3N/c1-20(2)36(40(50)51)55-28-15-9-12-25-32(28)30(34(46)38(42)48)22(5)44(25)18-17-24-11-7-8-14-27(24)54-19-45-23(6)31(35(47)39(43)49)33-26(45)13-10-16-29(33)56-37(21(3)4)41(52)53;1-11(2)18(20(27)29-21(4,5)6)28-14-9-7-8-13-16(14)15(17(25)19(23)26)12(3)24(13)10-22;1-10(2)17(19(25)27-20(4,5)6)26-13-9-7-8-12-15(13)14(11(3)22-12)16(23)18(21)24;1-11(2)16(17(20)22-18(4,5)6)21-15-9-7-8-14-13(15)10-12(3)19-14;1-6(2)7(10)8(11)12-9(3,4)5;1-6-5-7-8(10-6)3-2-4-9(7)11;7-5-3-1-2-4-6(5)8;3-1(5)2(4)6;;;;;/h7-16,20-21,36-37H,17-19H2,1-6H3,(H2,42,48)(H2,43,49)(H,50,51)(H,52,53);7-9,11,18H,10H2,1-6H3,(H2,23,26);7-10,17,22H,1-6H3,(H2,21,24);7-11,16,19H,1-6H3;6-7H,1-5H3;2-5,10-11H,1H3;1-4,7-8H;;4*1H4;1H3
InChIKeyKSQVJUMLARYHQH-UHFFFAOYSA-N
MW2616.57 g/mol
LogP24.88
Rot. Bonds38

About azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride

azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride (PubChem CID 160838264) has the molecular formula C130H173Br2Cl2N11O31 and a molecular weight of 2616.57 g/mol. Its IUPAC name is azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride.

Molecular Properties

Compound Nameazane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride
PubChem CID160838264
Molecular FormulaC130H173Br2Cl2N11O31
Molecular Weight2616.57 g/mol
Exact Mass2612.00
IUPAC Nameazane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride
SMILESC.C.C.C.CC(C)C(Br)C(=O)OC(C)(C)C.Cc1[nH]c2cccc(OC(C(=O)OC(C)(C)C)C(C)C)c2c1C(=O)C(N)=O.Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc2n1CCc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc21.Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)OC(C)(C)C)C(C)C)cccc2n1CBr.Cc1cc2c(O)cccc2[nH]1.Cc1cc2c(OC(C(=O)OC(C)(C)C)C(C)C)cccc2[nH]1.N.O=C(Cl)C(=O)Cl.Oc1ccccc1O
InChIInChI=1S/C41H44N4O11.C21H27BrN2O5.C20H26N2O5.C18H25NO3.C9H17BrO2.C9H9NO.C6H6O2.C2Cl2O2.4CH4.H3N/c1-20(2)36(40(50)51)55-28-15-9-12-25-32(28)30(34(46)38(42)48)22(5)44(25)18-17-24-11-7-8-14-27(24)54-19-45-23(6)31(35(47)39(43)49)33-26(45)13-10-16-29(33)56-37(21(3)4)41(52)53;1-11(2)18(20(27)29-21(4,5)6)28-14-9-7-8-13-16(14)15(17(25)19(23)26)12(3)24(13)10-22;1-10(2)17(19(25)27-20(4,5)6)26-13-9-7-8-12-15(13)14(11(3)22-12)16(23)18(21)24;1-11(2)16(17(20)22-18(4,5)6)21-15-9-7-8-14-13(15)10-12(3)19-14;1-6(2)7(10)8(11)12-9(3,4)5;1-6-5-7-8(10-6)3-2-4-9(7)11;7-5-3-1-2-4-6(5)8;3-1(5)2(4)6;;;;;/h7-16,20-21,36-37H,17-19H2,1-6H3,(H2,42,48)(H2,43,49)(H,50,51)(H,52,53);7-9,11,18H,10H2,1-6H3,(H2,23,26);7-10,17,22H,1-6H3,(H2,21,24);7-11,16,19H,1-6H3;6-7H,1-5H3;2-5,10-11H,1H3;1-4,7-8H;;4*1H4;1H3
InChIKeyKSQVJUMLARYHQH-UHFFFAOYSA-N
XLogP24.88
TPSA667.81 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002616.57
LogP ≤ 524.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride?
The IUPAC name of azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride (CID 160838264) is azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride.
What is the SMILES notation for azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride?
The canonical SMILES for azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride is C.C.C.C.CC(C)C(Br)C(=O)OC(C)(C)C.Cc1[nH]c2cccc(OC(C(=O)OC(C)(C)C)C(C)C)c2c1C(=O)C(N)=O.Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc2n1CCc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc21.Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)OC(C)(C)C)C(C)C)cccc2n1CBr.Cc1cc2c(O)cccc2[nH]1.Cc1cc2c(OC(C(=O)OC(C)(C)C)C(C)C)cccc2[nH]1.N.O=C(Cl)C(=O)Cl.Oc1ccccc1O.
What is the InChIKey of azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride?
The InChIKey is KSQVJUMLARYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O11.C21H27BrN2O5.C20H26N2O5.C18H25NO3.C9H17BrO2.C9H9NO.C6H6O2.C2Cl2O2.4CH4.H3N/c1-20(2)36(40(50)51)55-28-15-9-12-25-32(28)30(34(46)38(42)48)22(5)44(25)18-17-24-11-7-8-14-27(24)54-19-45-23(6)31(35(47)39(43)49)33-26(45)13-10-16-29(33)56-37(21(3)4)41(52)53;1-11(2)18(20(27)29-21(4,5)6)28-14-9-7-8-13-16(14)15(17(25)19(23)26)12(3)24(13)10-22;1-10(2)17(19(25)27-20(4,5)6)26-13-9-7-8-12-15(13)14(11(3)22-12)16(23)18(21)24;1-11(2)16(17(20)22-18(4,5)6)21-15-9-7-8-14-13(15)10-12(3)19-14;1-6(2)7(10)8(11)12-9(3,4)5;1-6-5-7-8(10-6)3-2-4-9(7)11;7-5-3-1-2-4-6(5)8;3-1(5)2(4)6;;;;;/h7-16,20-21,36-37H,17-19H2,1-6H3,(H2,42,48)(H2,43,49)(H,50,51)(H,52,53);7-9,11,18H,10H2,1-6H3,(H2,23,26);7-10,17,22H,1-6H3,(H2,21,24);7-11,16,19H,1-6H3;6-7H,1-5H3;2-5,10-11H,1H3;1-4,7-8H;;4*1H4;1H3.
What are the key properties of azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride?
azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride has a molecular weight of 2616.57 g/mol, XLogP of 24.88, 38 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzene-1,2-diol;tert-butyl 2-bromo-3-methylbutanoate;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;tert-butyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;tert-butyl 3-methyl-2-[(2-methyl-3-oxamoyl-1H-indol-4-yl)oxy]butanoate;2-[1-[2-[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenyl]ethyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;methane;2-methyl-1H-indol-4-ol;oxalyl dichloride is sourced from PubChem (CID 160838264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).