3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole

C28H22BrNS — CID 43949210

IUPAC3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole
SMILESBrc1ccc(Cn2cc(SC(c3ccccc3)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H22BrNS/c29-24-17-15-21(16-18-24)19-30-20-27(25-13-7-8-14-26(25)30)31-28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,20,28H,19H2
InChIKeyUITKYKGRLIOCER-UHFFFAOYSA-N
MW484.46 g/mol
LogP8.33
Rot. Bonds6

About 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole

3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole (PubChem CID 43949210) has the molecular formula C28H22BrNS and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole
PubChem CID43949210
Molecular FormulaC28H22BrNS
Molecular Weight484.46 g/mol
Exact Mass483.07
IUPAC Name3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole
SMILESBrc1ccc(Cn2cc(SC(c3ccccc3)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H22BrNS/c29-24-17-15-21(16-18-24)19-30-20-27(25-13-7-8-14-26(25)30)31-28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,20,28H,19H2
InChIKeyUITKYKGRLIOCER-UHFFFAOYSA-N
XLogP8.33
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole
CID 43949235
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4199281
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4126627
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 4581043
1-[(4-bromophenyl)methyl]indole-3-carboxamide
CID 91690104
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41049021
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
2-(1-benzylindol-3-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3621175

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole?
The IUPAC name of 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole (CID 43949210) is 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole.
What is the SMILES notation for 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole?
The canonical SMILES for 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole is Brc1ccc(Cn2cc(SC(c3ccccc3)c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole?
The InChIKey is UITKYKGRLIOCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNS/c29-24-17-15-21(16-18-24)19-30-20-27(25-13-7-8-14-26(25)30)31-28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,20,28H,19H2.
What are the key properties of 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole?
3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole has a molecular weight of 484.46 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole is sourced from PubChem (CID 43949210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).