1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone

C20H16ClNO — CID 53386957

IUPAC1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(Cl)n(CCC#Cc2ccccc2)c2ccccc12
InChIInChI=1S/C20H16ClNO/c1-15(23)19-17-12-5-6-13-18(17)22(20(19)21)14-8-7-11-16-9-3-2-4-10-16/h2-6,9-10,12-13H,8,14H2,1H3
InChIKeyOWBIKRFMWXEVLI-UHFFFAOYSA-N
MW321.81 g/mol
LogP4.94
Rot. Bonds3

About 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone

1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone (PubChem CID 53386957) has the molecular formula C20H16ClNO and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone
PubChem CID53386957
Molecular FormulaC20H16ClNO
Molecular Weight321.81 g/mol
Exact Mass321.09
IUPAC Name1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(Cl)n(CCC#Cc2ccccc2)c2ccccc12
InChIInChI=1S/C20H16ClNO/c1-15(23)19-17-12-5-6-13-18(17)22(20(19)21)14-8-7-11-16-9-3-2-4-10-16/h2-6,9-10,12-13H,8,14H2,1H3
InChIKeyOWBIKRFMWXEVLI-UHFFFAOYSA-N
XLogP4.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde
CID 53386953
1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone
CID 101492532
1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one
CID 155167852
1-(2-chloro-1-methylsulfonylindol-3-yl)ethanone
CID 118447336
1-(1-benzyl-2-chloro-6-methylindol-3-yl)ethanone
CID 82269669
7-phenylhept-6-yn-2-one
CID 11084575
4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile
CID 143390976
3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid
CID 20700269
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
1-[2-methyl-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 21380816
1-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82268904

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone?
The IUPAC name of 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone (CID 53386957) is 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone is CC(=O)c1c(Cl)n(CCC#Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone?
The InChIKey is OWBIKRFMWXEVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO/c1-15(23)19-17-12-5-6-13-18(17)22(20(19)21)14-8-7-11-16-9-3-2-4-10-16/h2-6,9-10,12-13H,8,14H2,1H3.
What are the key properties of 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone?
1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone has a molecular weight of 321.81 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone is sourced from PubChem (CID 53386957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).