4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide

C17H21BrN2O — CID 60698414

IUPAC4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
SMILESCC(C)c1ccc(C(C)NC(=O)c2cc(Br)cn2C)cc1
InChIInChI=1S/C17H21BrN2O/c1-11(2)13-5-7-14(8-6-13)12(3)19-17(21)16-9-15(18)10-20(16)4/h5-12H,1-4H3,(H,19,21)
InChIKeyPTEKAFGXVCCCOQ-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.40
Rot. Bonds4

About 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide

4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide (PubChem CID 60698414) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
PubChem CID60698414
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
SMILESCC(C)c1ccc(C(C)NC(=O)c2cc(Br)cn2C)cc1
InChIInChI=1S/C17H21BrN2O/c1-11(2)13-5-7-14(8-6-13)12(3)19-17(21)16-9-15(18)10-20(16)4/h5-12H,1-4H3,(H,19,21)
InChIKeyPTEKAFGXVCCCOQ-UHFFFAOYSA-N
XLogP4.40
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(4-chlorophenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698295
4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698404
4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
CID 87011236
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63529150
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529149
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 103741565
N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 116650049

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide (CID 60698414) is 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide is CC(C)c1ccc(C(C)NC(=O)c2cc(Br)cn2C)cc1.
What is the InChIKey of 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide?
The InChIKey is PTEKAFGXVCCCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-11(2)13-5-7-14(8-6-13)12(3)19-17(21)16-9-15(18)10-20(16)4/h5-12H,1-4H3,(H,19,21).
What are the key properties of 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 60698414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).