9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol

C21H31NO2 — CID 56977286

IUPAC9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol
SMILESOCCCCCCCC(O)CC1(CCc2ccccc2)C=CC=N1
InChIInChI=1S/C21H31NO2/c23-17-8-3-1-2-7-12-20(24)18-21(14-9-16-22-21)15-13-19-10-5-4-6-11-19/h4-6,9-11,14,16,20,23-24H,1-3,7-8,12-13,15,17-18H2
InChIKeySHWOAMCELCLDEP-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.08
Rot. Bonds12

About 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol

9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol (PubChem CID 56977286) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol.

Molecular Properties

Compound Name9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol
PubChem CID56977286
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol
SMILESOCCCCCCCC(O)CC1(CCc2ccccc2)C=CC=N1
InChIInChI=1S/C21H31NO2/c23-17-8-3-1-2-7-12-20(24)18-21(14-9-16-22-21)15-13-19-10-5-4-6-11-19/h4-6,9-11,14,16,20,23-24H,1-3,7-8,12-13,15,17-18H2
InChIKeySHWOAMCELCLDEP-UHFFFAOYSA-N
XLogP4.08
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-Fluorophenyl)-2-methylbutan-2-yl]pyrrol-2-yl]ethanol
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2-(4-Fluorophenyl)-2,3,4,5-tetrahydropyridin-4-ol
CID 90996519
2-[(2-Benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol
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CID 134845816
2-(2-Benzylpyrrol-2-yl)ethanol
CID 56995075
1-[2-(1-Phenylethyl)pyrrol-2-yl]cyclopentan-1-ol
CID 57031362
2-[2-(2-Methyl-4-phenylbutan-2-yl)pyrrol-2-yl]ethanol
CID 57069278
2-Amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol
CID 57089177
1-(Butylideneamino)-3-phenylpropan-2-ol
CID 57106205
2-(2-Benzylpyrrol-2-yl)-6-methylcyclohexan-1-ol
CID 57111108
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CID 57112217

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol?
The IUPAC name of 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol (CID 56977286) is 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol.
What is the SMILES notation for 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol?
The canonical SMILES for 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol is OCCCCCCCC(O)CC1(CCc2ccccc2)C=CC=N1.
What is the InChIKey of 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol?
The InChIKey is SHWOAMCELCLDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c23-17-8-3-1-2-7-12-20(24)18-21(14-9-16-22-21)15-13-19-10-5-4-6-11-19/h4-6,9-11,14,16,20,23-24H,1-3,7-8,12-13,15,17-18H2.
What are the key properties of 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol?
9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol has a molecular weight of 329.48 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-phenylethyl)pyrrol-2-yl]nonane-1,8-diol is sourced from PubChem (CID 56977286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).