2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one

C21H20N2O — CID 71304960

IUPAC2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCC(C)(C)c1ccc(N2Cc3nc4ccccc4cc3C2=O)cc1
InChIInChI=1S/C21H20N2O/c1-21(2,3)15-8-10-16(11-9-15)23-13-19-17(20(23)24)12-14-6-4-5-7-18(14)22-19/h4-12H,13H2,1-3H3
InChIKeyWLNVBPQBZOLGGN-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.69
Rot. Bonds1

About 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one

2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 71304960) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID71304960
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCC(C)(C)c1ccc(N2Cc3nc4ccccc4cc3C2=O)cc1
InChIInChI=1S/C21H20N2O/c1-21(2,3)15-8-10-16(11-9-15)23-13-19-17(20(23)24)12-14-6-4-5-7-18(14)22-19/h4-12H,13H2,1-3H3
InChIKeyWLNVBPQBZOLGGN-UHFFFAOYSA-N
XLogP4.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 71304960) is 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is CC(C)(C)c1ccc(N2Cc3nc4ccccc4cc3C2=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is WLNVBPQBZOLGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-21(2,3)15-8-10-16(11-9-15)23-13-19-17(20(23)24)12-14-6-4-5-7-18(14)22-19/h4-12H,13H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 316.40 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 71304960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).