2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol

C14H16INO — CID 57084543

IUPAC2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol
SMILESCCC1(c2ccc(I)cc2)C=C(CCO)C=N1
InChIInChI=1S/C14H16INO/c1-2-14(9-11(7-8-17)10-16-14)12-3-5-13(15)6-4-12/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyDJJSYOQJWXJWFG-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.29
Rot. Bonds4

About 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol

2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol (PubChem CID 57084543) has the molecular formula C14H16INO and a molecular weight of 341.19 g/mol. Its IUPAC name is 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol
PubChem CID57084543
Molecular FormulaC14H16INO
Molecular Weight341.19 g/mol
Exact Mass341.03
IUPAC Name2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol
SMILESCCC1(c2ccc(I)cc2)C=C(CCO)C=N1
InChIInChI=1S/C14H16INO/c1-2-14(9-11(7-8-17)10-16-14)12-3-5-13(15)6-4-12/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyDJJSYOQJWXJWFG-UHFFFAOYSA-N
XLogP3.29
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(butylideneamino)-2-phenylethanol
CID 12170642
5-Benzyliminopentan-1-ol
CID 130129561
(5,5-Diphenylpyrrol-3-yl)boronic acid;ethanol
CID 289196
(2S)-2-(2,2-dimethylpropylideneamino)-2-phenylethanol
CID 11310255
2-(2-Methylpyrrol-2-yl)-3-phenylpropan-1-ol
CID 57112217
2-[5-Ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol
CID 57153975
1-[4-(2-Methylazirin-2-yl)phenyl]pentan-3-ol
CID 90294788
2-[2-(3-Methylphenyl)pyrrol-2-yl]butan-1-ol
CID 91300209
4-Trityliminobutan-1-ol
CID 10980398
4-Benzyliminobutan-1-ol
CID 130129562

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol?
The IUPAC name of 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol (CID 57084543) is 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol.
What is the SMILES notation for 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol?
The canonical SMILES for 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol is CCC1(c2ccc(I)cc2)C=C(CCO)C=N1.
What is the InChIKey of 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol?
The InChIKey is DJJSYOQJWXJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO/c1-2-14(9-11(7-8-17)10-16-14)12-3-5-13(15)6-4-12/h3-6,9-10,17H,2,7-8H2,1H3.
What are the key properties of 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol?
2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol has a molecular weight of 341.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-5-(4-iodophenyl)pyrrol-3-yl]ethanol is sourced from PubChem (CID 57084543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).