1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde

C13H13NO — CID 40800229

IUPAC1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
SMILESC[C@@H](c1ccccc1)n1cccc1C=O
InChIInChI=1S/C13H13NO/c1-11(12-6-3-2-4-7-12)14-9-5-8-13(14)10-15/h2-11H,1H3/t11-/m0/s1
InChIKeyVNZNJKMGHKDHLM-NSHDSACASA-N
MW199.25 g/mol
LogP2.91
Rot. Bonds3

About 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde

1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde (PubChem CID 40800229) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
PubChem CID40800229
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
SMILESC[C@@H](c1ccccc1)n1cccc1C=O
InChIInChI=1S/C13H13NO/c1-11(12-6-3-2-4-7-12)14-9-5-8-13(14)10-15/h2-11H,1H3/t11-/m0/s1
InChIKeyVNZNJKMGHKDHLM-NSHDSACASA-N
XLogP2.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
1-[(2S)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059391
1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522
1-(1-cyclopropylethyl)pyrrole-2-carbaldehyde
CID 43533732
1-(1-cyclohexylethyl)pyrrole-2-carbaldehyde
CID 62405959
5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde
CID 21120718
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate
CID 164884511
methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
CID 164884512
N-[[1-(1-phenylethyl)pyrrol-2-yl]methyl]butan-1-amine
CID 133195945
(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 123902718
1-methylpyrrole-2-carbaldehyde;hydrobromide
CID 175223674

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde (CID 40800229) is 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde is C[C@@H](c1ccccc1)n1cccc1C=O.
What is the InChIKey of 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde?
The InChIKey is VNZNJKMGHKDHLM-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO/c1-11(12-6-3-2-4-7-12)14-9-5-8-13(14)10-15/h2-11H,1H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde?
1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 40800229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).