1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone

C16H21NO2 — CID 115105692

IUPAC1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone
SMILESCC(=O)c1cccc2c1N(CC1CCOCC1)CC2
InChIInChI=1S/C16H21NO2/c1-12(18)15-4-2-3-14-5-8-17(16(14)15)11-13-6-9-19-10-7-13/h2-4,13H,5-11H2,1H3
InChIKeyMZFRPKSMXSGBMK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.68
Rot. Bonds3

About 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone

1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone (PubChem CID 115105692) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone.

Molecular Properties

Compound Name1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone
PubChem CID115105692
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone
SMILESCC(=O)c1cccc2c1N(CC1CCOCC1)CC2
InChIInChI=1S/C16H21NO2/c1-12(18)15-4-2-3-14-5-8-17(16(14)15)11-13-6-9-19-10-7-13/h2-4,13H,5-11H2,1H3
InChIKeyMZFRPKSMXSGBMK-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone?
The IUPAC name of 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone (CID 115105692) is 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone.
What is the SMILES notation for 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone?
The canonical SMILES for 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone is CC(=O)c1cccc2c1N(CC1CCOCC1)CC2.
What is the InChIKey of 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone?
The InChIKey is MZFRPKSMXSGBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(18)15-4-2-3-14-5-8-17(16(14)15)11-13-6-9-19-10-7-13/h2-4,13H,5-11H2,1H3.
What are the key properties of 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone?
1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone has a molecular weight of 259.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-7-yl]ethanone is sourced from PubChem (CID 115105692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).