1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone

C18H16ClNO2 — CID 580887

IUPAC1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12
InChIInChI=1S/C18H16ClNO2/c1-11-18(12(2)21)15-9-14(22)7-8-17(15)20(11)10-13-5-3-4-6-16(13)19/h3-9,22H,10H2,1-2H3
InChIKeyLHYWXXOHVSEYEA-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.56
Rot. Bonds3

About 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone

1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone (PubChem CID 580887) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone
PubChem CID580887
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12
InChIInChI=1S/C18H16ClNO2/c1-11-18(12(2)21)15-9-14(22)7-8-17(15)20(11)10-13-5-3-4-6-16(13)19/h3-9,22H,10H2,1-2H3
InChIKeyLHYWXXOHVSEYEA-UHFFFAOYSA-N
XLogP4.56
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone (CID 580887) is 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone is CC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone?
The InChIKey is LHYWXXOHVSEYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-11-18(12(2)21)15-9-14(22)7-8-17(15)20(11)10-13-5-3-4-6-16(13)19/h3-9,22H,10H2,1-2H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone?
1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone has a molecular weight of 313.78 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]ethanone is sourced from PubChem (CID 580887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).