2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid

C55H45BrN4O9 — CID 161392898

IUPAC2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid
SMILESC=C(N)C(=O)c1c(C)n(Cc2ccccc2Br)c2cc3ccccc3c(OCC(=O)O)c12.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C30H24N2O5.C25H21BrN2O4/c1-18-26(28(35)30(31)36)27-24(15-20-11-5-8-14-23(20)29(27)37-17-25(33)34)32(18)16-21-12-6-7-13-22(21)19-9-3-2-4-10-19;1-14(27)24(31)22-15(2)28(12-17-8-4-6-10-19(17)26)20-11-16-7-3-5-9-18(16)25(23(20)22)32-13-21(29)30/h2-15H,16-17H2,1H3,(H2,31,36)(H,33,34);3-11H,1,12-13,27H2,2H3,(H,29,30)
InChIKeyVTFLXDYQXNWHAT-UHFFFAOYSA-N
MW985.89 g/mol
LogP9.98
Rot. Bonds15

About 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid

2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid (PubChem CID 161392898) has the molecular formula C55H45BrN4O9 and a molecular weight of 985.89 g/mol. Its IUPAC name is 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid
PubChem CID161392898
Molecular FormulaC55H45BrN4O9
Molecular Weight985.89 g/mol
Exact Mass984.24
IUPAC Name2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid
SMILESC=C(N)C(=O)c1c(C)n(Cc2ccccc2Br)c2cc3ccccc3c(OCC(=O)O)c12.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C30H24N2O5.C25H21BrN2O4/c1-18-26(28(35)30(31)36)27-24(15-20-11-5-8-14-23(20)29(27)37-17-25(33)34)32(18)16-21-12-6-7-13-22(21)19-9-3-2-4-10-19;1-14(27)24(31)22-15(2)28(12-17-8-4-6-10-19(17)26)20-11-16-7-3-5-9-18(16)25(23(20)22)32-13-21(29)30/h2-15H,16-17H2,1H3,(H2,31,36)(H,33,34);3-11H,1,12-13,27H2,2H3,(H,29,30)
InChIKeyVTFLXDYQXNWHAT-UHFFFAOYSA-N
XLogP9.98
TPSA206.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.89
LogP ≤ 59.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid with MolForge

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Related Compounds

2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
CID 139993761
2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide
CID 142148590
2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
CID 142148592
2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid
CID 71193809
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
2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
CID 16656999
methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 10208405
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
2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 143459503
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane
CID 90817643
2-[1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]oxyacetic acid
CID 172738667

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid (CID 161392898) is 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid is C=C(N)C(=O)c1c(C)n(Cc2ccccc2Br)c2cc3ccccc3c(OCC(=O)O)c12.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid?
The InChIKey is VTFLXDYQXNWHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5.C25H21BrN2O4/c1-18-26(28(35)30(31)36)27-24(15-20-11-5-8-14-23(20)29(27)37-17-25(33)34)32(18)16-21-12-6-7-13-22(21)19-9-3-2-4-10-19;1-14(27)24(31)22-15(2)28(12-17-8-4-6-10-19(17)26)20-11-16-7-3-5-9-18(16)25(23(20)22)32-13-21(29)30/h2-15H,16-17H2,1H3,(H2,31,36)(H,33,34);3-11H,1,12-13,27H2,2H3,(H,29,30).
What are the key properties of 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid?
2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid has a molecular weight of 985.89 g/mol, XLogP of 9.98, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 161392898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).