(3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one

C24H23NO2S — CID 122210435

IUPAC(3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one
SMILESCOc1ccccc1C[C@@]1(SCc2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C24H23NO2S/c1-25-21-14-8-7-13-20(21)24(23(25)26,28-17-18-10-4-3-5-11-18)16-19-12-6-9-15-22(19)27-2/h3-15H,16-17H2,1-2H3/t24-/m0/s1
InChIKeyKFPQLZQJTVCKDE-DEOSSOPVSA-N
MW389.52 g/mol
LogP5.04
Rot. Bonds6

About (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one

(3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one (PubChem CID 122210435) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one.

Molecular Properties

Compound Name(3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one
PubChem CID122210435
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name(3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one
SMILESCOc1ccccc1C[C@@]1(SCc2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C24H23NO2S/c1-25-21-14-8-7-13-20(21)24(23(25)26,28-17-18-10-4-3-5-11-18)16-19-12-6-9-15-22(19)27-2/h3-15H,16-17H2,1-2H3/t24-/m0/s1
InChIKeyKFPQLZQJTVCKDE-DEOSSOPVSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one?
The IUPAC name of (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one (CID 122210435) is (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one.
What is the SMILES notation for (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one?
The canonical SMILES for (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one is COc1ccccc1C[C@@]1(SCc2ccccc2)C(=O)N(C)c2ccccc21.
What is the InChIKey of (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one?
The InChIKey is KFPQLZQJTVCKDE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-25-21-14-8-7-13-20(21)24(23(25)26,28-17-18-10-4-3-5-11-18)16-19-12-6-9-15-22(19)27-2/h3-15H,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one?
(3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one has a molecular weight of 389.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one is sourced from PubChem (CID 122210435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).