benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid

C100H103BrN10O31 — CID 158669081

IUPACbenzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CBr.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc21.Oc1ccccc1O
InChIInChI=1S/C42H46N4O12.C34H30N4O12.C18H21BrN2O5.C6H6O2/c1-23-33(37(49)39(43)51)35-25(13-11-17-29(35)53-19-31(47)57-41(3,4)5)45(23)21-55-27-15-9-10-16-28(27)56-22-46-24(2)34(38(50)40(44)52)36-26(46)14-12-18-30(36)54-20-32(48)58-42(6,7)8;1-17-27(31(43)33(35)45)29-19(7-5-11-23(29)47-13-25(39)40)37(17)15-49-21-9-3-4-10-22(21)50-16-38-18(2)28(32(44)34(36)46)30-20(38)8-6-12-24(30)48-14-26(41)42;1-10-14(16(23)17(20)24)15-11(21(10)9-19)6-5-7-12(15)25-8-13(22)26-18(2,3)4;7-5-3-1-2-4-6(5)8/h9-18H,19-22H2,1-8H3,(H2,43,51)(H2,44,52);3-12H,13-16H2,1-2H3,(H2,35,45)(H2,36,46)(H,39,40)(H,41,42);5-7H,8-9H2,1-4H3,(H2,20,24);1-4,7-8H
InChIKeyIDSMDDLLUDVUNF-UHFFFAOYSA-N
MW2020.87 g/mol
LogP11.40
Rot. Bonds38

About benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid

benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid (PubChem CID 158669081) has the molecular formula C100H103BrN10O31 and a molecular weight of 2020.87 g/mol. Its IUPAC name is benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Namebenzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
PubChem CID158669081
Molecular FormulaC100H103BrN10O31
Molecular Weight2020.87 g/mol
Exact Mass2018.60
IUPAC Namebenzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CBr.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc21.Oc1ccccc1O
InChIInChI=1S/C42H46N4O12.C34H30N4O12.C18H21BrN2O5.C6H6O2/c1-23-33(37(49)39(43)51)35-25(13-11-17-29(35)53-19-31(47)57-41(3,4)5)45(23)21-55-27-15-9-10-16-28(27)56-22-46-24(2)34(38(50)40(44)52)36-26(46)14-12-18-30(36)54-20-32(48)58-42(6,7)8;1-17-27(31(43)33(35)45)29-19(7-5-11-23(29)47-13-25(39)40)37(17)15-49-21-9-3-4-10-22(21)50-16-38-18(2)28(32(44)34(36)46)30-20(38)8-6-12-24(30)48-14-26(41)42;1-10-14(16(23)17(20)24)15-11(21(10)9-19)6-5-7-12(15)25-8-13(22)26-18(2,3)4;7-5-3-1-2-4-6(5)8/h9-18H,19-22H2,1-8H3,(H2,43,51)(H2,44,52);3-12H,13-16H2,1-2H3,(H2,35,45)(H2,36,46)(H,39,40)(H,41,42);5-7H,8-9H2,1-4H3,(H2,20,24);1-4,7-8H
InChIKeyIDSMDDLLUDVUNF-UHFFFAOYSA-N
XLogP11.40
TPSA602.48 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002020.87
LogP ≤ 511.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 58895966
benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane
CID 158618746
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
CID 58895946
tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 10814787
2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid
CID 58896013
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 143459697
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
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
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-4-yl]oxyacetic acid;2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylindol-3-yl]-2-oxoacetamide
CID 158711079
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The IUPAC name of benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid (CID 158669081) is benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid.
What is the SMILES notation for benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The canonical SMILES for benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CBr.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc21.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The InChIKey is IDSMDDLLUDVUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O12.C34H30N4O12.C18H21BrN2O5.C6H6O2/c1-23-33(37(49)39(43)51)35-25(13-11-17-29(35)53-19-31(47)57-41(3,4)5)45(23)21-55-27-15-9-10-16-28(27)56-22-46-24(2)34(38(50)40(44)52)36-26(46)14-12-18-30(36)54-20-32(48)58-42(6,7)8;1-17-27(31(43)33(35)45)29-19(7-5-11-23(29)47-13-25(39)40)37(17)15-49-21-9-3-4-10-22(21)50-16-38-18(2)28(32(44)34(36)46)30-20(38)8-6-12-24(30)48-14-26(41)42;1-10-14(16(23)17(20)24)15-11(21(10)9-19)6-5-7-12(15)25-8-13(22)26-18(2,3)4;7-5-3-1-2-4-6(5)8/h9-18H,19-22H2,1-8H3,(H2,43,51)(H2,44,52);3-12H,13-16H2,1-2H3,(H2,35,45)(H2,36,46)(H,39,40)(H,41,42);5-7H,8-9H2,1-4H3,(H2,20,24);1-4,7-8H.
What are the key properties of benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid has a molecular weight of 2020.87 g/mol, XLogP of 11.40, 38 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 158669081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).