3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole

C22H18BrNS — CID 102234751

IUPAC3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole
SMILESCc1ccc(SC(c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H18BrNS/c1-15-6-12-18(13-7-15)25-22(16-8-10-17(23)11-9-16)20-14-24-21-5-3-2-4-19(20)21/h2-14,22,24H,1H3
InChIKeyZWGGYIPERIZPIA-UHFFFAOYSA-N
MW408.36 g/mol
LogP7.12
Rot. Bonds4

About 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole

3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole (PubChem CID 102234751) has the molecular formula C22H18BrNS and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole
PubChem CID102234751
Molecular FormulaC22H18BrNS
Molecular Weight408.36 g/mol
Exact Mass407.03
IUPAC Name3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole
SMILESCc1ccc(SC(c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H18BrNS/c1-15-6-12-18(13-7-15)25-22(16-8-10-17(23)11-9-16)20-14-24-21-5-3-2-4-19(20)21/h2-14,22,24H,1H3
InChIKeyZWGGYIPERIZPIA-UHFFFAOYSA-N
XLogP7.12
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 102051740
(1R,2R)-2-(1H-indol-3-yl)-1,2-bis(4-methylphenyl)ethanol
CID 164684988
2-[1H-indol-3-yl-(4-methylphenyl)methyl]-3-methyl-1H-indole
CID 134975119
N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-N-methylaniline
CID 57379323
5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole
CID 53348478
3-propan-2-yl-1H-indole
CID 12534824
3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
N-[2-(1H-indol-3-yl)-2-(4-methylphenyl)ethyl]methanesulfonamide
CID 110293010
3-[(4-methylphenyl)methylsulfanyl]-1H-indole
CID 43949394
(NZ)-N-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]hydroxylamine
CID 85469647
(3R)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 16726471
(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 102311824

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole?
The IUPAC name of 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole (CID 102234751) is 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole.
What is the SMILES notation for 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole?
The canonical SMILES for 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole is Cc1ccc(SC(c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole?
The InChIKey is ZWGGYIPERIZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNS/c1-15-6-12-18(13-7-15)25-22(16-8-10-17(23)11-9-16)20-14-24-21-5-3-2-4-19(20)21/h2-14,22,24H,1H3.
What are the key properties of 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole?
3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole has a molecular weight of 408.36 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole is sourced from PubChem (CID 102234751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).