1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone

C13H17NO3S — CID 18435668

IUPAC1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CC(C(C)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C13H17NO3S/c1-9(18(3,16)17)12-8-14(10(2)15)13-7-5-4-6-11(12)13/h4-7,9,12H,8H2,1-3H3
InChIKeyVKHDHLXZVXNBHE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.57
Rot. Bonds2

About 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone

1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 18435668) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID18435668
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CC(C(C)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C13H17NO3S/c1-9(18(3,16)17)12-8-14(10(2)15)13-7-5-4-6-11(12)13/h4-7,9,12H,8H2,1-3H3
InChIKeyVKHDHLXZVXNBHE-UHFFFAOYSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 87624738
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880
1-[3-(trimethylsilylmethyl)-2,3-dihydroindol-1-yl]ethanone
CID 122202357
1-(3-pyrrolidin-2-yl-2,3-dihydroindol-1-yl)ethanone
CID 118008553
1-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110709451
3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid
CID 163364867
1,3-oxazol-2-yl-(3-propan-2-yl-2,3-dihydroindol-1-yl)methanone
CID 126830105
2-(1-acetyl-2,3-dihydroindol-3-yl)-1-morpholin-4-ylethanone
CID 110681914
2-(1-acetyl-2,3-dihydroindol-3-yl)-N,N-diethylacetamide
CID 110681950
(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51934193
1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one
CID 125221779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone (CID 18435668) is 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CC(C(C)S(C)(=O)=O)c2ccccc21.
What is the InChIKey of 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is VKHDHLXZVXNBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(18(3,16)17)12-8-14(10(2)15)13-7-5-4-6-11(12)13/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone?
1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 267.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 18435668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).