2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C18H17Cl2NOS — CID 94843314

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NOS/c1-12-8-14-4-2-3-5-17(14)21(12)18(22)11-23-10-13-6-7-15(19)16(20)9-13/h2-7,9,12H,8,10-11H2,1H3/t12-/m0/s1
InChIKeyAPMNPJIURREJKD-LBPRGKRZSA-N
MW366.31 g/mol
LogP5.20
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 94843314) has the molecular formula C18H17Cl2NOS and a molecular weight of 366.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID94843314
Molecular FormulaC18H17Cl2NOS
Molecular Weight366.31 g/mol
Exact Mass365.04
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NOS/c1-12-8-14-4-2-3-5-17(14)21(12)18(22)11-23-10-13-6-7-15(19)16(20)9-13/h2-7,9,12H,8,10-11H2,1H3/t12-/m0/s1
InChIKeyAPMNPJIURREJKD-LBPRGKRZSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate
CID 42886258
3-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100589425
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115
N-(3,4-dichlorophenyl)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108956828
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 93299689
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8928761
3-(2,4-dichlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100607219
2-(4-hydroxyphenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78838862
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23960161
7-[[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51636839
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 37223631
2-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylethyl]isoindole-1,3-dione
CID 2093701

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 94843314) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@H]1Cc2ccccc2N1C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is APMNPJIURREJKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17Cl2NOS/c1-12-8-14-4-2-3-5-17(14)21(12)18(22)11-23-10-13-6-7-15(19)16(20)9-13/h2-7,9,12H,8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 366.31 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 94843314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).