2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone

C16H21NO3 — CID 82749840

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CN1CCC2CCCCC21)c1ccc(O)cc1O
InChIInChI=1S/C16H21NO3/c18-12-5-6-13(15(19)9-12)16(20)10-17-8-7-11-3-1-2-4-14(11)17/h5-6,9,11,14,18-19H,1-4,7-8,10H2
InChIKeyOLOJJRHSGGKYJW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone (PubChem CID 82749840) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone
PubChem CID82749840
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CN1CCC2CCCCC21)c1ccc(O)cc1O
InChIInChI=1S/C16H21NO3/c18-12-5-6-13(15(19)9-12)16(20)10-17-8-7-11-3-1-2-4-14(11)17/h5-6,9,11,14,18-19H,1-4,7-8,10H2
InChIKeyOLOJJRHSGGKYJW-UHFFFAOYSA-N
XLogP2.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone (CID 82749840) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone is O=C(CN1CCC2CCCCC21)c1ccc(O)cc1O.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone?
The InChIKey is OLOJJRHSGGKYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-12-5-6-13(15(19)9-12)16(20)10-17-8-7-11-3-1-2-4-14(11)17/h5-6,9,11,14,18-19H,1-4,7-8,10H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone has a molecular weight of 275.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 82749840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).