2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid

C23H21N3O4 — CID 162529460

IUPAC2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid
SMILESCC(CN1Cc2c(ccc3ccc(-c4ccccn4)cc23)C1=O)C(=O)NCC(=O)O
InChIInChI=1S/C23H21N3O4/c1-14(22(29)25-11-21(27)28)12-26-13-19-17(23(26)30)8-7-15-5-6-16(10-18(15)19)20-4-2-3-9-24-20/h2-10,14H,11-13H2,1H3,(H,25,29)(H,27,28)
InChIKeyTUTJOAIEFPJJRS-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.69
Rot. Bonds6

About 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid

2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid (PubChem CID 162529460) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid
PubChem CID162529460
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid
SMILESCC(CN1Cc2c(ccc3ccc(-c4ccccn4)cc23)C1=O)C(=O)NCC(=O)O
InChIInChI=1S/C23H21N3O4/c1-14(22(29)25-11-21(27)28)12-26-13-19-17(23(26)30)8-7-15-5-6-16(10-18(15)19)20-4-2-3-9-24-20/h2-10,14H,11-13H2,1H3,(H,25,29)(H,27,28)
InChIKeyTUTJOAIEFPJJRS-UHFFFAOYSA-N
XLogP2.69
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid (CID 162529460) is 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid is CC(CN1Cc2c(ccc3ccc(-c4ccccn4)cc23)C1=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid?
The InChIKey is TUTJOAIEFPJJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14(22(29)25-11-21(27)28)12-26-13-19-17(23(26)30)8-7-15-5-6-16(10-18(15)19)20-4-2-3-9-24-20/h2-10,14H,11-13H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid?
2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid has a molecular weight of 403.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 162529460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).