3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid

C23H15ClN2O9 — CID 17296675

IUPAC3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)c2cc3c(=O)n(CCC(=O)O)c(=O)c3c(C(=O)c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C23H15ClN2O9/c24-11-3-1-10(2-4-11)19(31)18-16-12(20(32)25(22(16)34)7-5-14(27)28)9-13-17(18)23(35)26(21(13)33)8-6-15(29)30/h1-4,9H,5-8H2,(H,27,28)(H,29,30)
InChIKeyXHCQUTASNCHMCY-UHFFFAOYSA-N
MW498.83 g/mol
LogP0.75
Rot. Bonds8

About 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid

3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid (PubChem CID 17296675) has the molecular formula C23H15ClN2O9 and a molecular weight of 498.83 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
PubChem CID17296675
Molecular FormulaC23H15ClN2O9
Molecular Weight498.83 g/mol
Exact Mass498.05
IUPAC Name3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)c2cc3c(=O)n(CCC(=O)O)c(=O)c3c(C(=O)c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C23H15ClN2O9/c24-11-3-1-10(2-4-11)19(31)18-16-12(20(32)25(22(16)34)7-5-14(27)28)9-13-17(18)23(35)26(21(13)33)8-6-15(29)30/h1-4,9H,5-8H2,(H,27,28)(H,29,30)
InChIKeyXHCQUTASNCHMCY-UHFFFAOYSA-N
XLogP0.75
TPSA169.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid with MolForge

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Related Compounds

5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
CID 102274603
2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
3-(2-chloro-6-methyl-4-oxoquinazolin-3-yl)propanoic acid
CID 117264154
3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063042
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
6-chloro-3-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 134224175
3-(7-chloro-4-oxoquinolin-1-yl)propanoic acid
CID 53264256
4-[4-(4-chlorobenzoyl)anilino]butanoic acid
CID 14072049
4-(4-chlorobenzoyl)-1-ethylquinolin-2-one
CID 134910716
3-(2-amino-5-chlorobenzimidazol-1-yl)propanoic acid
CID 82359358
3-(6-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)propanoic acid
CID 117262745

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid (CID 17296675) is 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid is O=C(O)CCn1c(=O)c2cc3c(=O)n(CCC(=O)O)c(=O)c3c(C(=O)c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
The InChIKey is XHCQUTASNCHMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O9/c24-11-3-1-10(2-4-11)19(31)18-16-12(20(32)25(22(16)34)7-5-14(27)28)9-13-17(18)23(35)26(21(13)33)8-6-15(29)30/h1-4,9H,5-8H2,(H,27,28)(H,29,30).
What are the key properties of 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid?
3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid has a molecular weight of 498.83 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid is sourced from PubChem (CID 17296675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).