1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone

C16H23NO3 — CID 126834954

IUPAC1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1c2ccccc2CC1CO
InChIInChI=1S/C16H23NO3/c1-2-3-6-9-20-12-16(19)17-14(11-18)10-13-7-4-5-8-15(13)17/h4-5,7-8,14,18H,2-3,6,9-12H2,1H3
InChIKeyKBRMNZHNOUULTO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.14
Rot. Bonds7

About 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone

1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone (PubChem CID 126834954) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone
PubChem CID126834954
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1c2ccccc2CC1CO
InChIInChI=1S/C16H23NO3/c1-2-3-6-9-20-12-16(19)17-14(11-18)10-13-7-4-5-8-15(13)17/h4-5,7-8,14,18H,2-3,6,9-12H2,1H3
InChIKeyKBRMNZHNOUULTO-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-(2-methyl-2,3-dihydroindol-1-yl)-2-piperidin-4-yloxyethanone
CID 63876527
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145027243
(2R)-1-[2-(4-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41428952
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-pentoxyacetamide
CID 110909879
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
CID 134952104
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120743551

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone (CID 126834954) is 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone is CCCCCOCC(=O)N1c2ccccc2CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone?
The InChIKey is KBRMNZHNOUULTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-6-9-20-12-16(19)17-14(11-18)10-13-7-4-5-8-15(13)17/h4-5,7-8,14,18H,2-3,6,9-12H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone?
1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone has a molecular weight of 277.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-pentoxyethanone is sourced from PubChem (CID 126834954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).