3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one

C23H25NO — CID 58779030

IUPAC3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one
SMILESCc1cc(CC(=O)C(C)C)ccc1/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C23H25NO/c1-16(2)23(25)14-18-9-10-19(17(3)13-18)11-12-20-15-24(4)22-8-6-5-7-21(20)22/h5-13,15-16H,14H2,1-4H3/b12-11+
InChIKeyKWKUKVFUDPBPFE-VAWYXSNFSA-N
MW331.46 g/mol
LogP5.42
Rot. Bonds5

About 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one

3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one (PubChem CID 58779030) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one
PubChem CID58779030
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one
SMILESCc1cc(CC(=O)C(C)C)ccc1/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C23H25NO/c1-16(2)23(25)14-18-9-10-19(17(3)13-18)11-12-20-15-24(4)22-8-6-5-7-21(20)22/h5-13,15-16H,14H2,1-4H3/b12-11+
InChIKeyKWKUKVFUDPBPFE-VAWYXSNFSA-N
XLogP5.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one (CID 58779030) is 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one is Cc1cc(CC(=O)C(C)C)ccc1/C=C/c1cn(C)c2ccccc12.
What is the InChIKey of 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one?
The InChIKey is KWKUKVFUDPBPFE-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H25NO/c1-16(2)23(25)14-18-9-10-19(17(3)13-18)11-12-20-15-24(4)22-8-6-5-7-21(20)22/h5-13,15-16H,14H2,1-4H3/b12-11+.
What are the key properties of 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one?
3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one has a molecular weight of 331.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one is sourced from PubChem (CID 58779030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).