1-(1-but-3-enyl-7-methylindol-3-yl)ethanone

C15H17NO — CID 117098586

IUPAC1-(1-but-3-enyl-7-methylindol-3-yl)ethanone
SMILESC=CCCn1cc(C(C)=O)c2cccc(C)c21
InChIInChI=1S/C15H17NO/c1-4-5-9-16-10-14(12(3)17)13-8-6-7-11(2)15(13)16/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyUHCXOPZFTKUKQS-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.73
Rot. Bonds4

About 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone

1-(1-but-3-enyl-7-methylindol-3-yl)ethanone (PubChem CID 117098586) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-but-3-enyl-7-methylindol-3-yl)ethanone
PubChem CID117098586
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-(1-but-3-enyl-7-methylindol-3-yl)ethanone
SMILESC=CCCn1cc(C(C)=O)c2cccc(C)c21
InChIInChI=1S/C15H17NO/c1-4-5-9-16-10-14(12(3)17)13-8-6-7-11(2)15(13)16/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyUHCXOPZFTKUKQS-UHFFFAOYSA-N
XLogP3.73
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetyl-7-methylindol-1-yl)butanoic acid
CID 117098575
ethyl 3-(3-acetyl-7-methylindol-1-yl)propanoate
CID 117098558
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methylindol-3-yl]ethanone
CID 117098562
1-(2-hydroxyethyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82244448
8-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 53269520
1-(1-butyl-7-chloroindol-3-yl)ethanone
CID 117098510
phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate
CID 143502648
2-(3-acetyl-7-ethylindol-1-yl)acetic acid
CID 6489109
1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone
CID 71166067
4-(3-acetyl-7-fluoroindol-1-yl)butanamide
CID 117098786
2,2,2-trifluoro-1-[7-methyl-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethanone
CID 67257110
7-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid
CID 67255185

Frequently Asked Questions

What is the IUPAC name of 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone?
The IUPAC name of 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone (CID 117098586) is 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone.
What is the SMILES notation for 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone?
The canonical SMILES for 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone is C=CCCn1cc(C(C)=O)c2cccc(C)c21.
What is the InChIKey of 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone?
The InChIKey is UHCXOPZFTKUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-4-5-9-16-10-14(12(3)17)13-8-6-7-11(2)15(13)16/h4,6-8,10H,1,5,9H2,2-3H3.
What are the key properties of 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone?
1-(1-but-3-enyl-7-methylindol-3-yl)ethanone has a molecular weight of 227.31 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-3-enyl-7-methylindol-3-yl)ethanone is sourced from PubChem (CID 117098586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).