4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid

C19H13NO7 — CID 54740900

IUPAC4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid
SMILESO=C(O)CNC(=O)C1=C(O)c2cccc(-c3ccc(C(=O)O)cc3)c2C1=O
InChIInChI=1S/C19H13NO7/c21-13(22)8-20-18(25)15-16(23)12-3-1-2-11(14(12)17(15)24)9-4-6-10(7-5-9)19(26)27/h1-7,23H,8H2,(H,20,25)(H,21,22)(H,26,27)
InChIKeyRRRCLTAZSIHYRP-UHFFFAOYSA-N
MW367.31 g/mol
LogP1.72
Rot. Bonds5

About 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid

4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid (PubChem CID 54740900) has the molecular formula C19H13NO7 and a molecular weight of 367.31 g/mol. Its IUPAC name is 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid
PubChem CID54740900
Molecular FormulaC19H13NO7
Molecular Weight367.31 g/mol
Exact Mass367.07
IUPAC Name4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid
SMILESO=C(O)CNC(=O)C1=C(O)c2cccc(-c3ccc(C(=O)O)cc3)c2C1=O
InChIInChI=1S/C19H13NO7/c21-13(22)8-20-18(25)15-16(23)12-3-1-2-11(14(12)17(15)24)9-4-6-10(7-5-9)19(26)27/h1-7,23H,8H2,(H,20,25)(H,21,22)(H,26,27)
InChIKeyRRRCLTAZSIHYRP-UHFFFAOYSA-N
XLogP1.72
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[(9,10-dioxoanthracene-2-carbonyl)amino]acetic acid
CID 10380616
2-[[1-[(2-chlorophenyl)methyl]-2-(2-chloro-6-phenylphenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928889
N-benzyl-1-hydroxy-3-oxoindene-2-carboxamide
CID 54706590
4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
CID 118177074
4-naphthalen-1-ylbenzoic acid
CID 2760151
4-[2-(1,3-dioxoisoindole-2-carbonyl)-1,3-dioxoisoindol-4-yl]benzoic acid
CID 67740340
4-[2-(2-hydroxyethyl)phenyl]benzoic acid
CID 175206383
2-benzamidoacetic acid;hydrofluoride
CID 174760685
2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid
CID 123167281
2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734827
lithium;methyl 2-[(3-methyl-4-phenylbenzoyl)amino]acetate;2-[(3-methyl-4-phenylbenzoyl)amino]acetic acid;hydroxide
CID 158050233

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid?
The IUPAC name of 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid (CID 54740900) is 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid is O=C(O)CNC(=O)C1=C(O)c2cccc(-c3ccc(C(=O)O)cc3)c2C1=O.
What is the InChIKey of 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid?
The InChIKey is RRRCLTAZSIHYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO7/c21-13(22)8-20-18(25)15-16(23)12-3-1-2-11(14(12)17(15)24)9-4-6-10(7-5-9)19(26)27/h1-7,23H,8H2,(H,20,25)(H,21,22)(H,26,27).
What are the key properties of 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid?
4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid has a molecular weight of 367.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid is sourced from PubChem (CID 54740900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).