3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol

C16H19NO — CID 71026441

IUPAC3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol
SMILESCCC1=C(O)N(c2ccccc2)C2C=CCCC12
InChIInChI=1S/C16H19NO/c1-2-13-14-10-6-7-11-15(14)17(16(13)18)12-8-4-3-5-9-12/h3-5,7-9,11,14-15,18H,2,6,10H2,1H3
InChIKeyUCDOJAAINZMXEX-UHFFFAOYSA-N
MW241.33 g/mol
LogP4.02
Rot. Bonds2

About 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol

3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol (PubChem CID 71026441) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol.

Molecular Properties

Compound Name3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol
PubChem CID71026441
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol
SMILESCCC1=C(O)N(c2ccccc2)C2C=CCCC12
InChIInChI=1S/C16H19NO/c1-2-13-14-10-6-7-11-15(14)17(16(13)18)12-8-4-3-5-9-12/h3-5,7-9,11,14-15,18H,2,6,10H2,1H3
InChIKeyUCDOJAAINZMXEX-UHFFFAOYSA-N
XLogP4.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol?
The IUPAC name of 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol (CID 71026441) is 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol.
What is the SMILES notation for 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol?
The canonical SMILES for 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol is CCC1=C(O)N(c2ccccc2)C2C=CCCC12.
What is the InChIKey of 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol?
The InChIKey is UCDOJAAINZMXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-13-14-10-6-7-11-15(14)17(16(13)18)12-8-4-3-5-9-12/h3-5,7-9,11,14-15,18H,2,6,10H2,1H3.
What are the key properties of 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol?
3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol has a molecular weight of 241.33 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol is sourced from PubChem (CID 71026441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).