1-(3-propyl-2H-isoindol-1-yl)ethanone

C13H15NO — CID 44521121

IUPAC1-(3-propyl-2H-isoindol-1-yl)ethanone
SMILESCCCc1[nH]c(C(C)=O)c2ccccc12
InChIInChI=1S/C13H15NO/c1-3-6-12-10-7-4-5-8-11(10)13(14-12)9(2)15/h4-5,7-8,14H,3,6H2,1-2H3
InChIKeyBPZBNJMBKTYAKF-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.32
Rot. Bonds3

About 1-(3-propyl-2H-isoindol-1-yl)ethanone

1-(3-propyl-2H-isoindol-1-yl)ethanone (PubChem CID 44521121) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(3-propyl-2H-isoindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-propyl-2H-isoindol-1-yl)ethanone
PubChem CID44521121
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(3-propyl-2H-isoindol-1-yl)ethanone
SMILESCCCc1[nH]c(C(C)=O)c2ccccc12
InChIInChI=1S/C13H15NO/c1-3-6-12-10-7-4-5-8-11(10)13(14-12)9(2)15/h4-5,7-8,14H,3,6H2,1-2H3
InChIKeyBPZBNJMBKTYAKF-UHFFFAOYSA-N
XLogP3.32
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid
CID 57307773
3-ethyl-2-propyl-1H-indole
CID 65335384
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
2-propyl-1H-indole-3-thiol
CID 130013090
1-methyl-3-pentyl-2H-isoindole
CID 91004713
1-(3,7-diethyl-1H-indol-2-yl)ethanone
CID 21239672
1-(3-bromo-7-ethyl-1H-indol-2-yl)ethanone
CID 82372708
ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 22902292
2-(2-pentyl-1H-indol-3-yl)ethyl acetate
CID 11054855
1-[3-(dimethylamino)-1H-indol-2-yl]ethanone
CID 124705743
2-acetyl-1H-indole-3-carbonitrile
CID 10352353

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyl-2H-isoindol-1-yl)ethanone?
The IUPAC name of 1-(3-propyl-2H-isoindol-1-yl)ethanone (CID 44521121) is 1-(3-propyl-2H-isoindol-1-yl)ethanone.
What is the SMILES notation for 1-(3-propyl-2H-isoindol-1-yl)ethanone?
The canonical SMILES for 1-(3-propyl-2H-isoindol-1-yl)ethanone is CCCc1[nH]c(C(C)=O)c2ccccc12.
What is the InChIKey of 1-(3-propyl-2H-isoindol-1-yl)ethanone?
The InChIKey is BPZBNJMBKTYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-6-12-10-7-4-5-8-11(10)13(14-12)9(2)15/h4-5,7-8,14H,3,6H2,1-2H3.
What are the key properties of 1-(3-propyl-2H-isoindol-1-yl)ethanone?
1-(3-propyl-2H-isoindol-1-yl)ethanone has a molecular weight of 201.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyl-2H-isoindol-1-yl)ethanone is sourced from PubChem (CID 44521121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).