2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole

C22H19NS — CID 144724624

IUPAC2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole
SMILESCc1cc2cc(-c3cccc(CSc4ccccc4)c3)ccc2[nH]1
InChIInChI=1S/C22H19NS/c1-16-12-20-14-19(10-11-22(20)23-16)18-7-5-6-17(13-18)15-24-21-8-3-2-4-9-21/h2-14,23H,15H2,1H3
InChIKeyNDULJQOEEWNQPW-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.44
Rot. Bonds4

About 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole

2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole (PubChem CID 144724624) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole
PubChem CID144724624
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole
SMILESCc1cc2cc(-c3cccc(CSc4ccccc4)c3)ccc2[nH]1
InChIInChI=1S/C22H19NS/c1-16-12-20-14-19(10-11-22(20)23-16)18-7-5-6-17(13-18)15-24-21-8-3-2-4-9-21/h2-14,23H,15H2,1H3
InChIKeyNDULJQOEEWNQPW-UHFFFAOYSA-N
XLogP6.44
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(2-methyl-1H-indol-5-yl)phenyl]methanamine
CID 116996249
1-(methyldisulfanyl)-3-(phenylsulfanylmethyl)benzene
CID 154664341
1-benzylsulfanyl-4-methylbenzene
CID 10940369
benzene;2-methyl-1H-indole
CID 158804583
5-phenyl-1H-indol-2-amine
CID 154370356
5-[3-(cyclopentyloxymethyl)phenyl]-2-methyl-1H-indole;pyrrolidin-3-ol
CID 144724522
8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline
CID 10215723
diphenyl-[[3-(phenylsulfanylmethyl)phenyl]methyl]phosphane
CID 24894846
2-methyl-1H-indole;hydrofluoride
CID 163912177
2-methyl-5-propan-2-ylsulfanyl-1H-indole
CID 130340789
1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
CID 130199319
5-(3-tert-butylphenyl)-2-methyl-1H-indole;methanol;2-methylpyrrolidine
CID 144724488

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole?
The IUPAC name of 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole (CID 144724624) is 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole.
What is the SMILES notation for 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole?
The canonical SMILES for 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole is Cc1cc2cc(-c3cccc(CSc4ccccc4)c3)ccc2[nH]1.
What is the InChIKey of 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole?
The InChIKey is NDULJQOEEWNQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-16-12-20-14-19(10-11-22(20)23-16)18-7-5-6-17(13-18)15-24-21-8-3-2-4-9-21/h2-14,23H,15H2,1H3.
What are the key properties of 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole?
2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole has a molecular weight of 329.47 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(phenylsulfanylmethyl)phenyl]-1H-indole is sourced from PubChem (CID 144724624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).