1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one

C22H22N2O2 — CID 56588184

IUPAC1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-22(2,3)20(26)17-16(14-10-6-4-7-11-14)18(24-21(17)23)19(25)15-12-8-5-9-13-15/h4-13,24H,23H2,1-3H3
InChIKeyJTAHPNRWPXXNIO-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.72
Rot. Bonds4

About 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one

1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 56588184) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one
PubChem CID56588184
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-22(2,3)20(26)17-16(14-10-6-4-7-11-14)18(24-21(17)23)19(25)15-12-8-5-9-13-15/h4-13,24H,23H2,1-3H3
InChIKeyJTAHPNRWPXXNIO-UHFFFAOYSA-N
XLogP4.72
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one (CID 56588184) is 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is JTAHPNRWPXXNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-22(2,3)20(26)17-16(14-10-6-4-7-11-14)18(24-21(17)23)19(25)15-12-8-5-9-13-15/h4-13,24H,23H2,1-3H3.
What are the key properties of 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one?
1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 346.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 56588184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).