(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate

C14H17NO3 — CID 22633597

IUPAC(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate
SMILESCCC(=O)Oc1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C14H17NO3/c1-4-14(17)18-12-5-6-13-11(8-12)7-9(2)15(13)10(3)16/h5-6,8-9H,4,7H2,1-3H3
InChIKeyPDRGKXCFVJSLGM-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.30
Rot. Bonds2

About (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate

(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate (PubChem CID 22633597) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate.

Molecular Properties

Compound Name(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate
PubChem CID22633597
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate
SMILESCCC(=O)Oc1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C14H17NO3/c1-4-14(17)18-12-5-6-13-11(8-12)7-9(2)15(13)10(3)16/h5-6,8-9H,4,7H2,1-3H3
InChIKeyPDRGKXCFVJSLGM-UHFFFAOYSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347199
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
CID 82352099
4-[[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 92863752
(2S)-1-acetyl-N-(cyclooctylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 97024862
2-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl-methylamino]acetic acid
CID 92863762
1-acetyl-N-(1-aminopropan-2-yl)-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119982855
2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)isoindole-1,3-dione
CID 168517342
1-[(2S)-5-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 100899783
ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 40653874
2-[4-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55508351

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate?
The IUPAC name of (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate (CID 22633597) is (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate.
What is the SMILES notation for (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate?
The canonical SMILES for (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate is CCC(=O)Oc1ccc2c(c1)CC(C)N2C(C)=O.
What is the InChIKey of (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate?
The InChIKey is PDRGKXCFVJSLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-14(17)18-12-5-6-13-11(8-12)7-9(2)15(13)10(3)16/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate?
(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate has a molecular weight of 247.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate is sourced from PubChem (CID 22633597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).