1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone

C16H21NO2 — CID 83947629

IUPAC1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCO)c2ccc(C(C)C)cc12
InChIInChI=1S/C16H21NO2/c1-11(2)13-5-6-16-14(9-13)15(12(3)19)10-17(16)7-4-8-18/h5-6,9-11,18H,4,7-8H2,1-3H3
InChIKeyULGOCHWOUNQCDA-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.35
Rot. Bonds5

About 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone

1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone (PubChem CID 83947629) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone
PubChem CID83947629
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCO)c2ccc(C(C)C)cc12
InChIInChI=1S/C16H21NO2/c1-11(2)13-5-6-16-14(9-13)15(12(3)19)10-17(16)7-4-8-18/h5-6,9-11,18H,4,7-8H2,1-3H3
InChIKeyULGOCHWOUNQCDA-UHFFFAOYSA-N
XLogP3.35
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone?
The IUPAC name of 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone (CID 83947629) is 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone is CC(=O)c1cn(CCCO)c2ccc(C(C)C)cc12.
What is the InChIKey of 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone?
The InChIKey is ULGOCHWOUNQCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(2)13-5-6-16-14(9-13)15(12(3)19)10-17(16)7-4-8-18/h5-6,9-11,18H,4,7-8H2,1-3H3.
What are the key properties of 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone?
1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone has a molecular weight of 259.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone is sourced from PubChem (CID 83947629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).