3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole

C20H21N — CID 156514569

IUPAC3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole
SMILESC/C(=C(/C)c1[nH]c2ccccc2c1C)c1ccccc1C
InChIInChI=1S/C20H21N/c1-13-9-5-6-10-17(13)14(2)15(3)20-16(4)18-11-7-8-12-19(18)21-20/h5-12,21H,1-4H3/b15-14+
InChIKeyUHWQAECVVJGJNH-CCEZHUSRSA-N
MW275.39 g/mol
LogP5.74
Rot. Bonds2

About 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole

3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole (PubChem CID 156514569) has the molecular formula C20H21N and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole.

Molecular Properties

Compound Name3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole
PubChem CID156514569
Molecular FormulaC20H21N
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Name3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole
SMILESC/C(=C(/C)c1[nH]c2ccccc2c1C)c1ccccc1C
InChIInChI=1S/C20H21N/c1-13-9-5-6-10-17(13)14(2)15(3)20-16(4)18-11-7-8-12-19(18)21-20/h5-12,21H,1-4H3/b15-14+
InChIKeyUHWQAECVVJGJNH-CCEZHUSRSA-N
XLogP5.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole?
The IUPAC name of 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole (CID 156514569) is 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole.
What is the SMILES notation for 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole?
The canonical SMILES for 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole is C/C(=C(/C)c1[nH]c2ccccc2c1C)c1ccccc1C.
What is the InChIKey of 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole?
The InChIKey is UHWQAECVVJGJNH-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H21N/c1-13-9-5-6-10-17(13)14(2)15(3)20-16(4)18-11-7-8-12-19(18)21-20/h5-12,21H,1-4H3/b15-14+.
What are the key properties of 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole?
3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole has a molecular weight of 275.39 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole is sourced from PubChem (CID 156514569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).