1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde

C17H21NO — CID 100793384

IUPAC1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
SMILESCC[C@@H](C)n1c(C=O)ccc1CCc1ccccc1
InChIInChI=1S/C17H21NO/c1-3-14(2)18-16(11-12-17(18)13-19)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyZUKHUQLWZHBGCE-CQSZACIVSA-N
MW255.36 g/mol
LogP4.06
Rot. Bonds6

About 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde

1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde (PubChem CID 100793384) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
PubChem CID100793384
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
SMILESCC[C@@H](C)n1c(C=O)ccc1CCc1ccccc1
InChIInChI=1S/C17H21NO/c1-3-14(2)18-16(11-12-17(18)13-19)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyZUKHUQLWZHBGCE-CQSZACIVSA-N
XLogP4.06
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.06
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]-5-propylpyrrole-2-carbaldehyde
CID 100793040
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
CID 100793138
1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
CID 133155149
1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793435
5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 133197557
1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde
CID 100792790
ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)
CID 159124725
1-[(2S)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059391
ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate
CID 155748140
ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene
CID 154682352
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
1-phenylpentan-3-yl formate
CID 58248129

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde (CID 100793384) is 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde is CC[C@@H](C)n1c(C=O)ccc1CCc1ccccc1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
The InChIKey is ZUKHUQLWZHBGCE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21NO/c1-3-14(2)18-16(11-12-17(18)13-19)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde has a molecular weight of 255.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 100793384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).