methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate

C46H45Br2N3O8 — CID 158081215

IUPACmethyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
SMILESCOC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1Br)CCC2.COC(=O)COc1cc2c(c3c1cc(C)n3Cc1ccccc1Br)CCC2
InChIInChI=1S/C24H23BrN2O5.C22H22BrNO3/c1-13-20(23(29)24(26)30)21-18(32-12-19(28)31-2)10-14-7-5-8-16(14)22(21)27(13)11-15-6-3-4-9-17(15)25;1-14-10-18-20(27-13-21(25)26-2)11-15-7-5-8-17(15)22(18)24(14)12-16-6-3-4-9-19(16)23/h3-4,6,9-10H,5,7-8,11-12H2,1-2H3,(H2,26,30);3-4,6,9-11H,5,7-8,12-13H2,1-2H3
InChIKeyFMYZFRLJDCHJPQ-UHFFFAOYSA-N
MW927.69 g/mol
LogP8.27
Rot. Bonds12

About methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate

methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate (PubChem CID 158081215) has the molecular formula C46H45Br2N3O8 and a molecular weight of 927.69 g/mol. Its IUPAC name is methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
PubChem CID158081215
Molecular FormulaC46H45Br2N3O8
Molecular Weight927.69 g/mol
Exact Mass925.16
IUPAC Namemethyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
SMILESCOC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1Br)CCC2.COC(=O)COc1cc2c(c3c1cc(C)n3Cc1ccccc1Br)CCC2
InChIInChI=1S/C24H23BrN2O5.C22H22BrNO3/c1-13-20(23(29)24(26)30)21-18(32-12-19(28)31-2)10-14-7-5-8-16(14)22(21)27(13)11-15-6-3-4-9-17(15)25;1-14-10-18-20(27-13-21(25)26-2)11-15-7-5-8-17(15)22(18)24(14)12-16-6-3-4-9-19(16)23/h3-4,6,9-10H,5,7-8,11-12H2,1-2H3,(H2,26,30);3-4,6,9-11H,5,7-8,12-13H2,1-2H3
InChIKeyFMYZFRLJDCHJPQ-UHFFFAOYSA-N
XLogP8.27
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.69
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate with MolForge

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Related Compounds

2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
CID 22268702
1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane
CID 142148788
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-3-yl]-2-oxoacetamide
CID 11365008
methyl 2-[[1-[(4-fluorophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 11474082
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl]-2-oxoacetamide;2-[(1-benzyl-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 159443697
2-[(1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 22268689
2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide
CID 142148716
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate
CID 20769050
methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 10208405
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetic acid;methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 159767961
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate (CID 158081215) is methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate is COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1Br)CCC2.COC(=O)COc1cc2c(c3c1cc(C)n3Cc1ccccc1Br)CCC2.
What is the InChIKey of methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate?
The InChIKey is FMYZFRLJDCHJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O5.C22H22BrNO3/c1-13-20(23(29)24(26)30)21-18(32-12-19(28)31-2)10-14-7-5-8-16(14)22(21)27(13)11-15-6-3-4-9-17(15)25;1-14-10-18-20(27-13-21(25)26-2)11-15-7-5-8-17(15)22(18)24(14)12-16-6-3-4-9-19(16)23/h3-4,6,9-10H,5,7-8,11-12H2,1-2H3,(H2,26,30);3-4,6,9-11H,5,7-8,12-13H2,1-2H3.
What are the key properties of methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate?
methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate has a molecular weight of 927.69 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate is sourced from PubChem (CID 158081215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).