2-[bis(phenylsulfanyl)methyl]-1-methylindole

C22H19NS2 — CID 15175184

IUPAC2-[bis(phenylsulfanyl)methyl]-1-methylindole
SMILESCn1c(C(Sc2ccccc2)Sc2ccccc2)cc2ccccc21
InChIInChI=1S/C22H19NS2/c1-23-20-15-9-8-10-17(20)16-21(23)22(24-18-11-4-2-5-12-18)25-19-13-6-3-7-14-19/h2-16,22H,1H3
InChIKeyXDPGJSCTEAMUIJ-UHFFFAOYSA-N
MW361.54 g/mol
LogP6.76
Rot. Bonds5

About 2-[bis(phenylsulfanyl)methyl]-1-methylindole

2-[bis(phenylsulfanyl)methyl]-1-methylindole (PubChem CID 15175184) has the molecular formula C22H19NS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is 2-[bis(phenylsulfanyl)methyl]-1-methylindole.

Molecular Properties

Compound Name2-[bis(phenylsulfanyl)methyl]-1-methylindole
PubChem CID15175184
Molecular FormulaC22H19NS2
Molecular Weight361.54 g/mol
Exact Mass361.10
IUPAC Name2-[bis(phenylsulfanyl)methyl]-1-methylindole
SMILESCn1c(C(Sc2ccccc2)Sc2ccccc2)cc2ccccc21
InChIInChI=1S/C22H19NS2/c1-23-20-15-9-8-10-17(20)16-21(23)22(24-18-11-4-2-5-12-18)25-19-13-6-3-7-14-19/h2-16,22H,1H3
InChIKeyXDPGJSCTEAMUIJ-UHFFFAOYSA-N
XLogP6.76
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.54
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(1-methylindol-2-yl)ethanol
CID 55270563
2-amino-2-(1-methylindol-2-yl)acetic acid
CID 82658880
(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid
CID 96609351
2-(dimethylamino)-2-(1-methylindol-2-yl)acetonitrile
CID 15175186
CID 175336040
CID 175336040
2-methyl-1-(1-methylindol-2-yl)buta-2,3-dien-1-ol
CID 54756628
benzene;1-methyl-2-phenylindole
CID 158316839
2-[1-(4,5-dimethylfuran-2-yl)ethyl]-1-methylindole
CID 3746539
N,1-dimethylindol-2-amine
CID 11744928
2-propan-2-ylindole-1-carbaldehyde
CID 119084324
methyl-(1-methylindol-2-yl)-triphenyl-λ5-phosphane
CID 173255900
2-(bromomethyl)-1-methylindole
CID 58970525

Frequently Asked Questions

What is the IUPAC name of 2-[bis(phenylsulfanyl)methyl]-1-methylindole?
The IUPAC name of 2-[bis(phenylsulfanyl)methyl]-1-methylindole (CID 15175184) is 2-[bis(phenylsulfanyl)methyl]-1-methylindole.
What is the SMILES notation for 2-[bis(phenylsulfanyl)methyl]-1-methylindole?
The canonical SMILES for 2-[bis(phenylsulfanyl)methyl]-1-methylindole is Cn1c(C(Sc2ccccc2)Sc2ccccc2)cc2ccccc21.
What is the InChIKey of 2-[bis(phenylsulfanyl)methyl]-1-methylindole?
The InChIKey is XDPGJSCTEAMUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS2/c1-23-20-15-9-8-10-17(20)16-21(23)22(24-18-11-4-2-5-12-18)25-19-13-6-3-7-14-19/h2-16,22H,1H3.
What are the key properties of 2-[bis(phenylsulfanyl)methyl]-1-methylindole?
2-[bis(phenylsulfanyl)methyl]-1-methylindole has a molecular weight of 361.54 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phenylsulfanyl)methyl]-1-methylindole is sourced from PubChem (CID 15175184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).