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

C16H17NO — CID 57153975

IUPAC2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol
SMILESC#Cc1ccc(C2(CC)C=C(CCO)C=N2)cc1
InChIInChI=1S/C16H17NO/c1-3-13-5-7-15(8-6-13)16(4-2)11-14(9-10-18)12-17-16/h1,5-8,11-12,18H,4,9-10H2,2H3
InChIKeyWOXHEOYCSYESSB-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.67
Rot. Bonds4

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

2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol (PubChem CID 57153975) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol
PubChem CID57153975
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol
SMILESC#Cc1ccc(C2(CC)C=C(CCO)C=N2)cc1
InChIInChI=1S/C16H17NO/c1-3-13-5-7-15(8-6-13)16(4-2)11-14(9-10-18)12-17-16/h1,5-8,11-12,18H,4,9-10H2,2H3
InChIKeyWOXHEOYCSYESSB-UHFFFAOYSA-N
XLogP2.67
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol?
The IUPAC name of 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol (CID 57153975) is 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol.
What is the SMILES notation for 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol?
The canonical SMILES for 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol is C#Cc1ccc(C2(CC)C=C(CCO)C=N2)cc1.
What is the InChIKey of 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol?
The InChIKey is WOXHEOYCSYESSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-3-13-5-7-15(8-6-13)16(4-2)11-14(9-10-18)12-17-16/h1,5-8,11-12,18H,4,9-10H2,2H3.
What are the key properties of 2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol?
2-[5-ethyl-5-(4-ethynylphenyl)pyrrol-3-yl]ethanol has a molecular weight of 239.32 g/mol, XLogP of 2.67, 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-ethynylphenyl)pyrrol-3-yl]ethanol is sourced from PubChem (CID 57153975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).