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

C22H21BrN2O2 — CID 53299919

IUPAC1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2/c1-22(2,3)20(27)17-16(13-9-11-15(23)12-10-13)18(25-21(17)24)19(26)14-7-5-4-6-8-14/h4-12,25H,24H2,1-3H3
InChIKeyDVFBPABZNNSXHY-UHFFFAOYSA-N
MW425.33 g/mol
LogP5.49
Rot. Bonds4

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

1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 53299919) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID53299919
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2/c1-22(2,3)20(27)17-16(13-9-11-15(23)12-10-13)18(25-21(17)24)19(26)14-7-5-4-6-8-14/h4-12,25H,24H2,1-3H3
InChIKeyDVFBPABZNNSXHY-UHFFFAOYSA-N
XLogP5.49
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.49
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-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one (CID 53299919) is 1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Br)cc1.
What is the InChIKey of 1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DVFBPABZNNSXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c1-22(2,3)20(27)17-16(13-9-11-15(23)12-10-13)18(25-21(17)24)19(26)14-7-5-4-6-8-14/h4-12,25H,24H2,1-3H3.
What are the key properties of 1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 425.33 g/mol, XLogP of 5.49, 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-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 53299919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).