2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid

C26H18N2O5 — CID 54308159

IUPAC2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid
SMILESNC(=O)c1cccc2c1c1c(C(=O)C(=O)O)cc(-c3ccco3)cc1n2Cc1ccccc1
InChIInChI=1S/C26H18N2O5/c27-25(30)17-8-4-9-19-22(17)23-18(24(29)26(31)32)12-16(21-10-5-11-33-21)13-20(23)28(19)14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,27,30)(H,31,32)
InChIKeySIZQINKMAGBOBU-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.47
Rot. Bonds6

About 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid

2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid (PubChem CID 54308159) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid
PubChem CID54308159
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid
SMILESNC(=O)c1cccc2c1c1c(C(=O)C(=O)O)cc(-c3ccco3)cc1n2Cc1ccccc1
InChIInChI=1S/C26H18N2O5/c27-25(30)17-8-4-9-19-22(17)23-18(24(29)26(31)32)12-16(21-10-5-11-33-21)13-20(23)28(19)14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,27,30)(H,31,32)
InChIKeySIZQINKMAGBOBU-UHFFFAOYSA-N
XLogP4.47
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid (CID 54308159) is 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid is NC(=O)c1cccc2c1c1c(C(=O)C(=O)O)cc(-c3ccco3)cc1n2Cc1ccccc1.
What is the InChIKey of 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid?
The InChIKey is SIZQINKMAGBOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c27-25(30)17-8-4-9-19-22(17)23-18(24(29)26(31)32)12-16(21-10-5-11-33-21)13-20(23)28(19)14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,27,30)(H,31,32).
What are the key properties of 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid?
2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid has a molecular weight of 438.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-benzyl-5-carbamoyl-2-(furan-2-yl)carbazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 54308159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).