4-(1-benzylindol-3-yl)but-3-en-2-one

C19H17NO — CID 2775547

IUPAC4-(1-benzylindol-3-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO/c1-15(21)11-12-17-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-18(17)19/h2-12,14H,13H2,1H3
InChIKeyCETLWDZPWCZVAP-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.29
Rot. Bonds4

About 4-(1-benzylindol-3-yl)but-3-en-2-one

4-(1-benzylindol-3-yl)but-3-en-2-one (PubChem CID 2775547) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(1-benzylindol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1-benzylindol-3-yl)but-3-en-2-one
PubChem CID2775547
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name4-(1-benzylindol-3-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO/c1-15(21)11-12-17-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-18(17)19/h2-12,14H,13H2,1H3
InChIKeyCETLWDZPWCZVAP-UHFFFAOYSA-N
XLogP4.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.29
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

5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
(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
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 4893696
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6116601

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylindol-3-yl)but-3-en-2-one?
The IUPAC name of 4-(1-benzylindol-3-yl)but-3-en-2-one (CID 2775547) is 4-(1-benzylindol-3-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1-benzylindol-3-yl)but-3-en-2-one?
The canonical SMILES for 4-(1-benzylindol-3-yl)but-3-en-2-one is CC(=O)C=Cc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 4-(1-benzylindol-3-yl)but-3-en-2-one?
The InChIKey is CETLWDZPWCZVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO/c1-15(21)11-12-17-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-18(17)19/h2-12,14H,13H2,1H3.
What are the key properties of 4-(1-benzylindol-3-yl)but-3-en-2-one?
4-(1-benzylindol-3-yl)but-3-en-2-one has a molecular weight of 275.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylindol-3-yl)but-3-en-2-one is sourced from PubChem (CID 2775547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).