3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole

C29H25NS — CID 43949235

IUPAC3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole
SMILESCc1cccc(Cn2cc(SC(c3ccccc3)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C29H25NS/c1-22-11-10-12-23(19-22)20-30-21-28(26-17-8-9-18-27(26)30)31-29(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-19,21,29H,20H2,1H3
InChIKeyMNSCUEZWIWZDDZ-UHFFFAOYSA-N
MW419.59 g/mol
LogP7.88
Rot. Bonds6

About 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole

3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole (PubChem CID 43949235) has the molecular formula C29H25NS and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole
PubChem CID43949235
Molecular FormulaC29H25NS
Molecular Weight419.59 g/mol
Exact Mass419.17
IUPAC Name3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole
SMILESCc1cccc(Cn2cc(SC(c3ccccc3)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C29H25NS/c1-22-11-10-12-23(19-22)20-30-21-28(26-17-8-9-18-27(26)30)31-29(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-19,21,29H,20H2,1H3
InChIKeyMNSCUEZWIWZDDZ-UHFFFAOYSA-N
XLogP7.88
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole
CID 43949210
5-[(3-methylphenyl)methyl]-3-phenylpyrazolo[4,3-c]quinoline
CID 2136911
1-[(3-fluorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]indole
CID 5077989
1-methyl-3-[(3-methylphenyl)methylsulfanyl]indole
CID 43949269
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
methane;9-[(3-methylphenyl)methyl]carbazole
CID 159308792
(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol
CID 124801826
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine
CID 119027434
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 5065229
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4141723
1-benzyl-3-methylindole;ethane
CID 145343697
1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864392

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole?
The IUPAC name of 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole (CID 43949235) is 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole.
What is the SMILES notation for 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole?
The canonical SMILES for 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole is Cc1cccc(Cn2cc(SC(c3ccccc3)c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole?
The InChIKey is MNSCUEZWIWZDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NS/c1-22-11-10-12-23(19-22)20-30-21-28(26-17-8-9-18-27(26)30)31-29(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-19,21,29H,20H2,1H3.
What are the key properties of 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole?
3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole has a molecular weight of 419.59 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole is sourced from PubChem (CID 43949235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).