3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole

C16H14BrNS — CID 138982325

IUPAC3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole
SMILESCn1cc(CSc2ccccc2Br)c2ccccc21
InChIInChI=1S/C16H14BrNS/c1-18-10-12(13-6-2-4-8-15(13)18)11-19-16-9-5-3-7-14(16)17/h2-10H,11H2,1H3
InChIKeyUMTQBLKNFATKNQ-UHFFFAOYSA-N
MW332.27 g/mol
LogP5.23
Rot. Bonds3

About 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole

3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole (PubChem CID 138982325) has the molecular formula C16H14BrNS and a molecular weight of 332.27 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole
PubChem CID138982325
Molecular FormulaC16H14BrNS
Molecular Weight332.27 g/mol
Exact Mass331.00
IUPAC Name3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole
SMILESCn1cc(CSc2ccccc2Br)c2ccccc21
InChIInChI=1S/C16H14BrNS/c1-18-10-12(13-6-2-4-8-15(13)18)11-19-16-9-5-3-7-14(16)17/h2-10H,11H2,1H3
InChIKeyUMTQBLKNFATKNQ-UHFFFAOYSA-N
XLogP5.23
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-1-methylindole
CID 13357736
3-(2-bromoethyl)-1-methylindole
CID 13153306
3-[(2-ethylphenyl)methyl]-1-methylindole
CID 162400454
3-(methoxymethyl)-1-methylindole
CID 18711466
N-methyl-N'-[(1-methylindol-3-yl)methyl]methanediamine
CID 115226846
N-[(2-bromophenyl)methyl]-N-methyl-3-(1-methylindol-3-yl)propanamide
CID 134971218
3-bromo-1-methylquinolin-4-one
CID 23279589
3-(1-bromoethyl)-1-methylindole
CID 174852068
3-[2-(4-iodophenyl)-2-phenylethyl]-1-methylindole
CID 132532130
3-(1-methylindol-3-yl)propan-1-amine
CID 3930315
(1R,2S)-2-[methyl-[(1-methylindol-3-yl)methyl]amino]-1-phenylpropan-1-ol
CID 15496455
4-bromo-2,3-dichloro-N-[(1-methylindol-3-yl)methyl]aniline
CID 107787603

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole?
The IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole (CID 138982325) is 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole?
The canonical SMILES for 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole is Cn1cc(CSc2ccccc2Br)c2ccccc21.
What is the InChIKey of 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole?
The InChIKey is UMTQBLKNFATKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNS/c1-18-10-12(13-6-2-4-8-15(13)18)11-19-16-9-5-3-7-14(16)17/h2-10H,11H2,1H3.
What are the key properties of 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole?
3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole has a molecular weight of 332.27 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole is sourced from PubChem (CID 138982325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).