1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane

C17H22ClNO — CID 142905461

IUPAC1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane
SMILESCC.CC(C)(Cl)C(=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C15H16ClNO.C2H6/c1-15(2,16)14(18)13-9-6-10-17(13)11-12-7-4-3-5-8-12;1-2/h3-10H,11H2,1-2H3;1-2H3
InChIKeyWNAZXTUXFPTYHD-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.76
Rot. Bonds4

About 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane

1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane (PubChem CID 142905461) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane.

Molecular Properties

Compound Name1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane
PubChem CID142905461
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane
SMILESCC.CC(C)(Cl)C(=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C15H16ClNO.C2H6/c1-15(2,16)14(18)13-9-6-10-17(13)11-12-7-4-3-5-8-12;1-2/h3-10H,11H2,1-2H3;1-2H3
InChIKeyWNAZXTUXFPTYHD-UHFFFAOYSA-N
XLogP4.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-methoxypyrrole-2-carboxamide
CID 52568041
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
CID 154695186
1-benzyl-N-methylsulfonylpyrrole-2-carboxamide
CID 146154244
1-benzyl-N-[(2S)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83029854
N-(3-acetamidophenyl)-1-benzylpyrrole-2-carboxamide
CID 134022751
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
CID 154695147
methyl 2-acetamido-2-(1-benzylpyrrol-2-yl)propanoate
CID 11197348
N-(3-amino-2,2-difluoropropyl)-1-benzylpyrrole-2-carboxamide
CID 114383386
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate
CID 95933774
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-1-benzylpyrrole-2-carboxamide
CID 113250333
1-benzyl-N-[(2R)-2-hydroxy-2-methyl-3-morpholin-4-ylpropyl]pyrrole-2-carboxamide
CID 95971967

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane?
The IUPAC name of 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane (CID 142905461) is 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane.
What is the SMILES notation for 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane?
The canonical SMILES for 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane is CC.CC(C)(Cl)C(=O)c1cccn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane?
The InChIKey is WNAZXTUXFPTYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO.C2H6/c1-15(2,16)14(18)13-9-6-10-17(13)11-12-7-4-3-5-8-12;1-2/h3-10H,11H2,1-2H3;1-2H3.
What are the key properties of 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane?
1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane has a molecular weight of 291.82 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane is sourced from PubChem (CID 142905461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).