3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one

C18H18ClNO — CID 122371126

IUPAC3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one
SMILESCCN1C(=O)C(C)(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H18ClNO/c1-3-20-16-7-5-4-6-15(16)18(2,17(20)21)12-13-8-10-14(19)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyTWTOEMGYGIOSAV-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.21
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one

3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one (PubChem CID 122371126) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one
PubChem CID122371126
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one
SMILESCCN1C(=O)C(C)(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H18ClNO/c1-3-20-16-7-5-4-6-15(16)18(2,17(20)21)12-13-8-10-14(19)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyTWTOEMGYGIOSAV-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-[2-[2-(2,6-dimethylmorpholin-4-yl)ethylamino]ethyl]-3-methylindol-2-one
CID 123708459
(3S)-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-1-ethyl-3-hydroxyindol-2-one
CID 7334078
1-acetyl-3-benzyl-3-methylindol-2-one
CID 102230524
1-ethyl-3-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 138963365
3-[(4-chlorophenyl)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
CID 132820779
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
(3R)-1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-one
CID 146162623
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876
N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768405
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
1,3-diethyl-3-methylsulfanylindol-2-one
CID 170423033
1'-ethylspiro[cyclohexane-4,3'-indole]-1,2'-dione
CID 11615676

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one (CID 122371126) is 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one is CCN1C(=O)C(C)(Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one?
The InChIKey is TWTOEMGYGIOSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-3-20-16-7-5-4-6-15(16)18(2,17(20)21)12-13-8-10-14(19)11-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one?
3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one has a molecular weight of 299.80 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one is sourced from PubChem (CID 122371126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).