methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate

C29H24N2O4 — CID 20769054

IUPACmethyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate
SMILESC=C(C(N)=O)c1cccc2c1c1c(OCC(=O)OC)cc3ccccc3c1n2Cc1ccccc1
InChIInChI=1S/C29H24N2O4/c1-18(29(30)33)21-13-8-14-23-26(21)27-24(35-17-25(32)34-2)15-20-11-6-7-12-22(20)28(27)31(23)16-19-9-4-3-5-10-19/h3-15H,1,16-17H2,2H3,(H2,30,33)
InChIKeyYXAFCDMTUYGBHM-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.05
Rot. Bonds7

About methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate

methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate (PubChem CID 20769054) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate
PubChem CID20769054
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Namemethyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate
SMILESC=C(C(N)=O)c1cccc2c1c1c(OCC(=O)OC)cc3ccccc3c1n2Cc1ccccc1
InChIInChI=1S/C29H24N2O4/c1-18(29(30)33)21-13-8-14-23-26(21)27-24(35-17-25(32)34-2)15-20-11-6-7-12-22(20)28(27)31(23)16-19-9-4-3-5-10-19/h3-15H,1,16-17H2,2H3,(H2,30,33)
InChIKeyYXAFCDMTUYGBHM-UHFFFAOYSA-N
XLogP5.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

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-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid
CID 20769027
methyl 2-[3-(2-amino-1-hydroxy-2-oxoethyl)-1-benzyl-2-ethylbenzo[g]indol-4-yl]oxyacetate
CID 142154585
methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 159717028
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-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 10208405
ethyl 2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetate
CID 10135735
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
CID 24951187
methyl 2-(1-benzyl-2-cyclopropylindol-4-yl)oxyacetate
CID 10568807

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate?
The IUPAC name of methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate (CID 20769054) is methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate.
What is the SMILES notation for methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate?
The canonical SMILES for methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate is C=C(C(N)=O)c1cccc2c1c1c(OCC(=O)OC)cc3ccccc3c1n2Cc1ccccc1.
What is the InChIKey of methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate?
The InChIKey is YXAFCDMTUYGBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-18(29(30)33)21-13-8-14-23-26(21)27-24(35-17-25(32)34-2)15-20-11-6-7-12-22(20)28(27)31(23)16-19-9-4-3-5-10-19/h3-15H,1,16-17H2,2H3,(H2,30,33).
What are the key properties of methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate?
methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate has a molecular weight of 464.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate is sourced from PubChem (CID 20769054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).