4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one

C16H19NO — CID 78051191

IUPAC4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(C(C)C)n(C)c2ccccc12
InChIInChI=1S/C16H19NO/c1-11(2)16-14(10-9-12(3)18)13-7-5-6-8-15(13)17(16)4/h5-11H,1-4H3
InChIKeyPTROUKPKZHQUDG-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.90
Rot. Bonds3

About 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one

4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one (PubChem CID 78051191) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one
PubChem CID78051191
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(C(C)C)n(C)c2ccccc12
InChIInChI=1S/C16H19NO/c1-11(2)16-14(10-9-12(3)18)13-7-5-6-8-15(13)17(16)4/h5-11H,1-4H3
InChIKeyPTROUKPKZHQUDG-UHFFFAOYSA-N
XLogP3.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
CID 14642760
ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate
CID 11088298
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
2-[hydroxy-(4-methylphenyl)methyl]-1-methylindole-3-carbaldehyde
CID 10492940
methyl 2-(1-hydroxyethyl)-1-methylindole-3-carboxylate
CID 10704781
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
(Z)-3-(9-methylcarbazol-2-yl)prop-2-enamide
CID 170877567

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one?
The IUPAC name of 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one (CID 78051191) is 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one?
The canonical SMILES for 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one is CC(=O)C=Cc1c(C(C)C)n(C)c2ccccc12.
What is the InChIKey of 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one?
The InChIKey is PTROUKPKZHQUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-11(2)16-14(10-9-12(3)18)13-7-5-6-8-15(13)17(16)4/h5-11H,1-4H3.
What are the key properties of 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one?
4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one has a molecular weight of 241.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one is sourced from PubChem (CID 78051191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).