3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one

C14H17NO3 — CID 132567366

IUPAC3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one
SMILESCC(=O)CCC1(CO)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-10(17)7-8-14(9-16)11-5-3-4-6-12(11)15(2)13(14)18/h3-6,16H,7-9H2,1-2H3
InChIKeyKBUGZHMQBOIYPN-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.26
Rot. Bonds4

About 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one

3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one (PubChem CID 132567366) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one
PubChem CID132567366
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one
SMILESCC(=O)CCC1(CO)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-10(17)7-8-14(9-16)11-5-3-4-6-12(11)15(2)13(14)18/h3-6,16H,7-9H2,1-2H3
InChIKeyKBUGZHMQBOIYPN-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N,N-dimethylpropanamide
CID 95554037
3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-hydroxyethyl)propanamide
CID 95563592
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 95558736
2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid
CID 95563683
3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-ethylcyclopropyl)propanamide
CID 56878244
methyl 2-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanoylamino]acetate
CID 56871088
3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-butylpropanamide
CID 56862260
2-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanoylamino]-2-methylpropanamide
CID 56861665
2-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-propan-2-ylacetamide
CID 95555970
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-phenylacetamide
CID 56873238
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide
CID 56877849

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one?
The IUPAC name of 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one (CID 132567366) is 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one?
The canonical SMILES for 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one is CC(=O)CCC1(CO)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one?
The InChIKey is KBUGZHMQBOIYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(17)7-8-14(9-16)11-5-3-4-6-12(11)15(2)13(14)18/h3-6,16H,7-9H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one?
3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one has a molecular weight of 247.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one is sourced from PubChem (CID 132567366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).