4-(1H-indol-2-yl)butan-2-one

C12H13NO — CID 10954278

IUPAC4-(1H-indol-2-yl)butan-2-one
SMILESCC(=O)CCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H13NO/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13-11/h2-5,8,13H,6-7H2,1H3
InChIKeyWOJXLZFPWUMTLN-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.69
Rot. Bonds3

About 4-(1H-indol-2-yl)butan-2-one

4-(1H-indol-2-yl)butan-2-one (PubChem CID 10954278) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(1H-indol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(1H-indol-2-yl)butan-2-one
PubChem CID10954278
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(1H-indol-2-yl)butan-2-one
SMILESCC(=O)CCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H13NO/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13-11/h2-5,8,13H,6-7H2,1H3
InChIKeyWOJXLZFPWUMTLN-UHFFFAOYSA-N
XLogP2.69
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460
8-(1H-indol-2-yl)octanoic acid
CID 54343320
disodium bis(4-(1H-indol-2-yl)butanoate)
CID 141404952
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene
CID 174808423
2-(2-fluoroethyl)-1H-indole
CID 142633825
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
2-azaniumyl-3-(1H-indol-2-yl)propanoate
CID 23278059
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-2-yl)butan-2-one?
The IUPAC name of 4-(1H-indol-2-yl)butan-2-one (CID 10954278) is 4-(1H-indol-2-yl)butan-2-one.
What is the SMILES notation for 4-(1H-indol-2-yl)butan-2-one?
The canonical SMILES for 4-(1H-indol-2-yl)butan-2-one is CC(=O)CCc1cc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-indol-2-yl)butan-2-one?
The InChIKey is WOJXLZFPWUMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13-11/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 4-(1H-indol-2-yl)butan-2-one?
4-(1H-indol-2-yl)butan-2-one has a molecular weight of 187.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-2-yl)butan-2-one is sourced from PubChem (CID 10954278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).