2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid

C27H22N2O4 — CID 20769027

IUPAC2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid
SMILESNC(=O)Cc1cccc2c1c1c(OCC(=O)O)cc3ccccc3c1n2Cc1ccccc1
InChIInChI=1S/C27H22N2O4/c28-23(30)14-19-10-6-12-21-25(19)26-22(33-16-24(31)32)13-18-9-4-5-11-20(18)27(26)29(21)15-17-7-2-1-3-8-17/h1-13H,14-16H2,(H2,28,30)(H,31,32)
InChIKeyZNEOBGIRZFGBNC-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.49
Rot. Bonds7

About 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid

2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid (PubChem CID 20769027) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid
PubChem CID20769027
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid
SMILESNC(=O)Cc1cccc2c1c1c(OCC(=O)O)cc3ccccc3c1n2Cc1ccccc1
InChIInChI=1S/C27H22N2O4/c28-23(30)14-19-10-6-12-21-25(19)26-22(33-16-24(31)32)13-18-9-4-5-11-20(18)27(26)29(21)15-17-7-2-1-3-8-17/h1-13H,14-16H2,(H2,28,30)(H,31,32)
InChIKeyZNEOBGIRZFGBNC-UHFFFAOYSA-N
XLogP4.49
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate
CID 20769054
2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
CID 24951187
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
methyl 2-[3-(2-amino-1-hydroxy-2-oxoethyl)-1-benzyl-2-ethylbenzo[g]indol-4-yl]oxyacetate
CID 142154585
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
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-[5-[10-(carboxymethoxy)phenanthren-4-yl]phenanthren-9-yl]oxyacetic acid
CID 176819824
2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid
CID 22337722
2-[5-carbamoyl-9-[(3-carbamoylphenyl)methyl]-2-phenylcarbazol-4-yl]oxyacetic acid
CID 70241092
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-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 21264313

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid?
The IUPAC name of 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid (CID 20769027) is 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid?
The canonical SMILES for 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid is NC(=O)Cc1cccc2c1c1c(OCC(=O)O)cc3ccccc3c1n2Cc1ccccc1.
What is the InChIKey of 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid?
The InChIKey is ZNEOBGIRZFGBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c28-23(30)14-19-10-6-12-21-25(19)26-22(33-16-24(31)32)13-18-9-4-5-11-20(18)27(26)29(21)15-17-7-2-1-3-8-17/h1-13H,14-16H2,(H2,28,30)(H,31,32).
What are the key properties of 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid?
2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid has a molecular weight of 438.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid is sourced from PubChem (CID 20769027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).