2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone

C22H15Cl3FNO2 — CID 145438568

IUPAC2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone
SMILESCOc1cc(F)c2c(C(=O)C(Cl)(Cl)Cl)cn(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C22H15Cl3FNO2/c1-29-16-9-18(26)20-17(21(28)22(23,24)25)12-27(19(20)10-16)11-13-6-7-14-4-2-3-5-15(14)8-13/h2-10,12H,11H2,1H3
InChIKeyAMYPKVODFJPTJM-UHFFFAOYSA-N
MW450.72 g/mol
LogP6.54
Rot. Bonds4

About 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone

2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone (PubChem CID 145438568) has the molecular formula C22H15Cl3FNO2 and a molecular weight of 450.72 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone
PubChem CID145438568
Molecular FormulaC22H15Cl3FNO2
Molecular Weight450.72 g/mol
Exact Mass449.02
IUPAC Name2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone
SMILESCOc1cc(F)c2c(C(=O)C(Cl)(Cl)Cl)cn(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C22H15Cl3FNO2/c1-29-16-9-18(26)20-17(21(28)22(23,24)25)12-27(19(20)10-16)11-13-6-7-14-4-2-3-5-15(14)8-13/h2-10,12H,11H2,1H3
InChIKeyAMYPKVODFJPTJM-UHFFFAOYSA-N
XLogP6.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide
CID 145438593
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 134603981
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]indol-3-yl]ethanone
CID 95922052
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312927
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
6-[2-(methylaminooxy)-2-oxoethoxy]-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438420
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
methyl 1-(naphthalen-2-ylmethyl)triazole-4-carboxylate
CID 122241268
2,2-difluoro-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 132547557
[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-(3-phenyl-1,2,4-oxadiazol-5-yl)methanone
CID 67243198

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone (CID 145438568) is 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone is COc1cc(F)c2c(C(=O)C(Cl)(Cl)Cl)cn(Cc3ccc4ccccc4c3)c2c1.
What is the InChIKey of 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone?
The InChIKey is AMYPKVODFJPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3FNO2/c1-29-16-9-18(26)20-17(21(28)22(23,24)25)12-27(19(20)10-16)11-13-6-7-14-4-2-3-5-15(14)8-13/h2-10,12H,11H2,1H3.
What are the key properties of 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone?
2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone has a molecular weight of 450.72 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone is sourced from PubChem (CID 145438568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).