4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide

C14H17BrN2O3 — CID 96570496

IUPAC4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCc1ccc([C@@](C)(O)CNC(=O)c2cc(Br)cn2C)o1
InChIInChI=1S/C14H17BrN2O3/c1-9-4-5-12(20-9)14(2,19)8-16-13(18)11-6-10(15)7-17(11)3/h4-7,19H,8H2,1-3H3,(H,16,18)/t14-/m0/s1
InChIKeyCBUDWDTUNSYCOY-AWEZNQCLSA-N
MW341.21 g/mol
LogP2.33
Rot. Bonds4

About 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 96570496) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID96570496
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCc1ccc([C@@](C)(O)CNC(=O)c2cc(Br)cn2C)o1
InChIInChI=1S/C14H17BrN2O3/c1-9-4-5-12(20-9)14(2,19)8-16-13(18)11-6-10(15)7-17(11)3/h4-7,19H,8H2,1-3H3,(H,16,18)/t14-/m0/s1
InChIKeyCBUDWDTUNSYCOY-AWEZNQCLSA-N
XLogP2.33
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
5-bromo-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]thiophene-3-carboxamide
CID 111481159
4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide
CID 96565339
3-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 111481283
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3,4-dimethylbenzamide
CID 111481218
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide
CID 103839927
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 111481571
1-ethyl-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]pyrazole-4-carboxamide
CID 111481472
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 111481297
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-methylbut-2-enamide
CID 111912236
2-ethyl-N-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]butanamide
CID 96521441
4-acetamido-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]benzamide
CID 71869864

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide (CID 96570496) is 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide is Cc1ccc([C@@](C)(O)CNC(=O)c2cc(Br)cn2C)o1.
What is the InChIKey of 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is CBUDWDTUNSYCOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-4-5-12(20-9)14(2,19)8-16-13(18)11-6-10(15)7-17(11)3/h4-7,19H,8H2,1-3H3,(H,16,18)/t14-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 96570496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).