1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane

C21H27N — CID 91141046

IUPAC1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane
SMILESCC.Cc1ccc(Cn2c(C)c(C)c3ccccc32)cc1C
InChIInChI=1S/C19H21N.C2H6/c1-13-9-10-17(11-14(13)2)12-20-16(4)15(3)18-7-5-6-8-19(18)20;1-2/h5-11H,12H2,1-4H3;1-2H3
InChIKeyYEBARSXPPUJJMH-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.95
Rot. Bonds2

About 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane

1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane (PubChem CID 91141046) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane
PubChem CID91141046
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane
SMILESCC.Cc1ccc(Cn2c(C)c(C)c3ccccc32)cc1C
InChIInChI=1S/C19H21N.C2H6/c1-13-9-10-17(11-14(13)2)12-20-16(4)15(3)18-7-5-6-8-19(18)20;1-2/h5-11H,12H2,1-4H3;1-2H3
InChIKeyYEBARSXPPUJJMH-UHFFFAOYSA-N
XLogP5.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]-3,4-dimethylquinolin-2-one
CID 71397212
1-benzyl-5-bromo-2,3-dimethylindole
CID 25228820
2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
CID 54330061
3-(3,4-dimethylphenyl)-1-[(3-methylphenyl)methyl]quinazoline-2,4-dione
CID 95922194
9-[[3-(carbazol-9-ylmethyl)phenyl]methyl]carbazole
CID 67781407
methane;9-[(3-methylphenyl)methyl]carbazole
CID 159308792
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
4-[(2,3,5-trimethylindol-1-yl)methyl]phenol
CID 143599776
2-methyl-1-(naphthalen-2-ylmethyl)indole-3-carboxamide
CID 91690131
ethane;1,2,3-trimethylindole
CID 91590745
4-[(2,3-dimethylindol-1-yl)methyl]-N-hydroxy-N-(oxan-4-yl)benzamide
CID 91355304

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane (CID 91141046) is 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane is CC.Cc1ccc(Cn2c(C)c(C)c3ccccc32)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane?
The InChIKey is YEBARSXPPUJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.C2H6/c1-13-9-10-17(11-14(13)2)12-20-16(4)15(3)18-7-5-6-8-19(18)20;1-2/h5-11H,12H2,1-4H3;1-2H3.
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane?
1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane has a molecular weight of 293.45 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane is sourced from PubChem (CID 91141046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).