2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione

C19H18N2O3 — CID 2999158

IUPAC2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1
InChIInChI=1S/C19H18N2O3/c1-11-9-16(12(2)21(11)13-7-8-13)17(22)10-20-18(23)14-5-3-4-6-15(14)19(20)24/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyHBCMJEHNUUXIPT-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.92
Rot. Bonds4

About 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 2999158) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID2999158
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1
InChIInChI=1S/C19H18N2O3/c1-11-9-16(12(2)21(11)13-7-8-13)17(22)10-20-18(23)14-5-3-4-6-15(14)19(20)24/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyHBCMJEHNUUXIPT-UHFFFAOYSA-N
XLogP2.92
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione (CID 2999158) is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1.
What is the InChIKey of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is HBCMJEHNUUXIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-9-16(12(2)21(11)13-7-8-13)17(22)10-20-18(23)14-5-3-4-6-15(14)19(20)24/h3-6,9,13H,7-8,10H2,1-2H3.
What are the key properties of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 2999158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).