1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C26H27N3O4 — CID 110541557

IUPAC1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc32)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C26H27N3O4/c30-25-23(19-12-14-21(15-13-19)29(32)33)24(27-17-16-18-8-6-7-11-22(18)27)26(31)28(25)20-9-4-2-1-3-5-10-20/h6-8,11-15,20H,1-5,9-10,16-17H2
InChIKeyIFYNSUQGBAABQJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.85
Rot. Bonds4

About 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541557) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541557
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc32)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C26H27N3O4/c30-25-23(19-12-14-21(15-13-19)29(32)33)24(27-17-16-18-8-6-7-11-22(18)27)26(31)28(25)20-9-4-2-1-3-5-10-20/h6-8,11-15,20H,1-5,9-10,16-17H2
InChIKeyIFYNSUQGBAABQJ-UHFFFAOYSA-N
XLogP4.85
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541532
1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543980
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556549
3-(4-chlorophenyl)-1-cyclohexyl-4-(3,4-dihydro-2H-quinolin-1-yl)pyrrole-2,5-dione
CID 110569799
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541948
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
3-(2,3-dihydroindol-1-yl)-1-(4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542035
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541724
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541325
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541189
3-(2,3-dihydroindol-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541872

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541557) is 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc32)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is IFYNSUQGBAABQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-25-23(19-12-14-21(15-13-19)29(32)33)24(27-17-16-18-8-6-7-11-22(18)27)26(31)28(25)20-9-4-2-1-3-5-10-20/h6-8,11-15,20H,1-5,9-10,16-17H2.
What are the key properties of 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 445.52 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).