1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone

C20H23NOS — CID 5149446

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSCCCc1ccccc1
InChIInChI=1S/C20H23NOS/c1-16-14-18-11-5-6-12-19(18)21(16)20(22)15-23-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3
InChIKeyVXXVVSIRIINOJW-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.33
Rot. Bonds6

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone (PubChem CID 5149446) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
PubChem CID5149446
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSCCCc1ccccc1
InChIInChI=1S/C20H23NOS/c1-16-14-18-11-5-6-12-19(18)21(16)20(22)15-23-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3
InChIKeyVXXVVSIRIINOJW-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 93299689
2-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylethyl]isoindole-1,3-dione
CID 2093701
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 94843314
3-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100589425
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 25424204
methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate
CID 42886258
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
2-(4-hydroxyphenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78838862
1-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43437065
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone (CID 5149446) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone is CC1Cc2ccccc2N1C(=O)CSCCCc1ccccc1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone?
The InChIKey is VXXVVSIRIINOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-16-14-18-11-5-6-12-19(18)21(16)20(22)15-23-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone has a molecular weight of 325.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone is sourced from PubChem (CID 5149446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).