(1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone

C20H21NO — CID 170857237

IUPAC(1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone
SMILESCCC(C)n1cc(C(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H21NO/c1-4-15(3)21-13-18(17-7-5-6-8-19(17)21)20(22)16-11-9-14(2)10-12-16/h5-13,15H,4H2,1-3H3
InChIKeyZAYDEUPQDWNNLG-UHFFFAOYSA-N
MW291.39 g/mol
LogP5.15
Rot. Bonds4

About (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone

(1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone (PubChem CID 170857237) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone
PubChem CID170857237
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone
SMILESCCC(C)n1cc(C(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H21NO/c1-4-15(3)21-13-18(17-7-5-6-8-19(17)21)20(22)16-11-9-14(2)10-12-16/h5-13,15H,4H2,1-3H3
InChIKeyZAYDEUPQDWNNLG-UHFFFAOYSA-N
XLogP5.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone?
The IUPAC name of (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone (CID 170857237) is (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone is CCC(C)n1cc(C(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone?
The InChIKey is ZAYDEUPQDWNNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-4-15(3)21-13-18(17-7-5-6-8-19(17)21)20(22)16-11-9-14(2)10-12-16/h5-13,15H,4H2,1-3H3.
What are the key properties of (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone?
(1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone has a molecular weight of 291.39 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 170857237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).