3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid

C19H13NO4 — CID 10519653

IUPAC3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid
SMILESO=C(O)CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H13NO4/c21-15(22)9-10-20-17-12-6-2-3-7-13(12)18(23)16(17)11-5-1-4-8-14(11)19(20)24/h1-8H,9-10H2,(H,21,22)
InChIKeyRVUYEKXBCKYZND-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.69
Rot. Bonds3

About 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid

3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid (PubChem CID 10519653) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid
PubChem CID10519653
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid
SMILESO=C(O)CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H13NO4/c21-15(22)9-10-20-17-12-6-2-3-7-13(12)18(23)16(17)11-5-1-4-8-14(11)19(20)24/h1-8H,9-10H2,(H,21,22)
InChIKeyRVUYEKXBCKYZND-UHFFFAOYSA-N
XLogP2.69
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Related Compounds

4-(5,11-Dioxo-5H-indeno(1,2-C)isoquinolin-6(11H)-YL)butanoate
CID 5288720
6-(2-Hydroxyethyl)-5H-indeno[1,2-c]isoquinoline-5,11(6H)-dione
CID 334474
6-(3-Aminopropyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 11220435
5,6-dioxo-11H-inden o[1,2-c]isoquinoline
CID 11256032
6-[3-(2-Hydroxyethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 15295845
6-(5-aminopentyl)-5,6-dihydro-5,11-diketo-11H-indeno[1,2-c]isoquinoline hydrochloride
CID 16221201
6-(7-amonoheptyl)-5,11-dioxo-11H-indeno[1,2-c]isoquinoline Hydrochloride
CID 16221203
6-(6-Aminohexyl)-5,6-dihydro-5,11-diketo-11H-indeno[1,2-c]isoquinoline Hydrochloride
CID 16221320
6-(3-Amino-2-hydroxypropyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 53388506
5,11-dioxo-11H-indeno{1,2-c] isoquinoline Hydrochloride
CID 10338254
5,11-dioxo-11H-indeno[1,2-c]isoquinoline Trifluoroacetate.
CID 11167068
5,11-dioxo-6-(2-amino-1-ethyl)-11H-indeno[1,2-c] isoquinoline hydrochloride
CID 11370830

Frequently Asked Questions

What is the IUPAC name of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid?
The IUPAC name of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid (CID 10519653) is 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid.
What is the SMILES notation for 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid?
The canonical SMILES for 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid is O=C(O)CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid?
The InChIKey is RVUYEKXBCKYZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c21-15(22)9-10-20-17-12-6-2-3-7-13(12)18(23)16(17)11-5-1-4-8-14(11)19(20)24/h1-8H,9-10H2,(H,21,22).
What are the key properties of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid?
3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid has a molecular weight of 319.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propanoic acid is sourced from PubChem (CID 10519653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).