1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one

C23H27NO — CID 175586016

IUPAC1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one
SMILESCC(C)Cc1ccc(C(C)C(=O)Cc2cc3ccccc3n2C)cc1
InChIInChI=1S/C23H27NO/c1-16(2)13-18-9-11-19(12-10-18)17(3)23(25)15-21-14-20-7-5-6-8-22(20)24(21)4/h5-12,14,16-17H,13,15H2,1-4H3
InChIKeyXPICTYNCKSSEAN-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.29
Rot. Bonds6

About 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one

1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one (PubChem CID 175586016) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one
PubChem CID175586016
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one
SMILESCC(C)Cc1ccc(C(C)C(=O)Cc2cc3ccccc3n2C)cc1
InChIInChI=1S/C23H27NO/c1-16(2)13-18-9-11-19(12-10-18)17(3)23(25)15-21-14-20-7-5-6-8-22(20)24(21)4/h5-12,14,16-17H,13,15H2,1-4H3
InChIKeyXPICTYNCKSSEAN-UHFFFAOYSA-N
XLogP5.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 162409221
CID 162409221
N-methyl-2-(1-methylindol-2-yl)acetamide
CID 139935396
(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
CID 69060435
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
N-(1-hydroxy-2-methylpropan-2-yl)-2-(1-methylindol-2-yl)acetamide
CID 171979997
N-[(1-methylindol-2-yl)methyl]hydroxylamine
CID 82653727
S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 102600745
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
(2S)-N-(2-ethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228333
1-methyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 5130379

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one?
The IUPAC name of 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one (CID 175586016) is 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one.
What is the SMILES notation for 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one?
The canonical SMILES for 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one is CC(C)Cc1ccc(C(C)C(=O)Cc2cc3ccccc3n2C)cc1.
What is the InChIKey of 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one?
The InChIKey is XPICTYNCKSSEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-16(2)13-18-9-11-19(12-10-18)17(3)23(25)15-21-14-20-7-5-6-8-22(20)24(21)4/h5-12,14,16-17H,13,15H2,1-4H3.
What are the key properties of 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one?
1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one has a molecular weight of 333.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-2-yl)-3-[4-(2-methylpropyl)phenyl]butan-2-one is sourced from PubChem (CID 175586016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).