N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline

C18H20N2S — CID 107234573

IUPACN-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2c(C)c3ccccc3n2C)cc1
InChIInChI=1S/C18H20N2S/c1-13-16-6-4-5-7-17(16)20(2)18(13)12-19-14-8-10-15(21-3)11-9-14/h4-11,19H,12H2,1-3H3
InChIKeyXNRXHIFBDMKXRS-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.82
Rot. Bonds4

About N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline

N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline (PubChem CID 107234573) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline
PubChem CID107234573
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2c(C)c3ccccc3n2C)cc1
InChIInChI=1S/C18H20N2S/c1-13-16-6-4-5-7-17(16)20(2)18(13)12-19-14-8-10-15(21-3)11-9-14/h4-11,19H,12H2,1-3H3
InChIKeyXNRXHIFBDMKXRS-UHFFFAOYSA-N
XLogP4.82
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline
CID 107618887
2-chloro-N-[(1,3-dimethylindol-2-yl)methyl]pyridin-4-amine
CID 107236049
2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline
CID 107598490
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-5-fluoroaniline
CID 107633360
N-[(1,3-dimethylindol-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 107236351
2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol
CID 107235824
N-[(1,3-dimethylindol-2-yl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120972530
N-[(1,3-dimethylindol-2-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 107235601
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
1-(2-chlorophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107234583
N-[(1,3-dimethylindol-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 107234763

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline (CID 107234573) is N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2c(C)c3ccccc3n2C)cc1.
What is the InChIKey of N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is XNRXHIFBDMKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13-16-6-4-5-7-17(16)20(2)18(13)12-19-14-8-10-15(21-3)11-9-14/h4-11,19H,12H2,1-3H3.
What are the key properties of N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline?
N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 296.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 107234573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).