1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone

C15H16ClNO — CID 101492532

IUPAC1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone
SMILESC=C(C)CCn1c(Cl)c(C(C)=O)c2ccccc21
InChIInChI=1S/C15H16ClNO/c1-10(2)8-9-17-13-7-5-4-6-12(13)14(11(3)18)15(17)16/h4-7H,1,8-9H2,2-3H3
InChIKeyWAXYETIDNUZAAS-UHFFFAOYSA-N
MW261.75 g/mol
LogP4.46
Rot. Bonds4

About 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone

1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone (PubChem CID 101492532) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone
PubChem CID101492532
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone
SMILESC=C(C)CCn1c(Cl)c(C(C)=O)c2ccccc21
InChIInChI=1S/C15H16ClNO/c1-10(2)8-9-17-13-7-5-4-6-12(13)14(11(3)18)15(17)16/h4-7H,1,8-9H2,2-3H3
InChIKeyWAXYETIDNUZAAS-UHFFFAOYSA-N
XLogP4.46
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 54.46
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

1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone
CID 53386957
1-(2-chloro-1-methylsulfonylindol-3-yl)ethanone
CID 118447336
3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid
CID 20700269
1-(1-benzyl-2-chloro-6-methylindol-3-yl)ethanone
CID 82269669
1-(3-methylbut-3-enyl)quinolin-2-one
CID 140970650
methyl 4-carbazol-9-yl-2-methylidenebutanoate
CID 155804383
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
1-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82268904
4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile
CID 143390976
2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone
CID 640804
1-[2-chloro-1-(2-methoxyethyl)-7-methylindol-3-yl]ethanone
CID 82268678

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone?
The IUPAC name of 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone (CID 101492532) is 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone is C=C(C)CCn1c(Cl)c(C(C)=O)c2ccccc21.
What is the InChIKey of 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone?
The InChIKey is WAXYETIDNUZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-10(2)8-9-17-13-7-5-4-6-12(13)14(11(3)18)15(17)16/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone?
1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone has a molecular weight of 261.75 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone is sourced from PubChem (CID 101492532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).