5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one

C18H19NO2 — CID 61086671

IUPAC5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
SMILESCCc1ccc(C(O)c2ccc3c(c2)CC(=O)N3C)cc1
InChIInChI=1S/C18H19NO2/c1-3-12-4-6-13(7-5-12)18(21)14-8-9-16-15(10-14)11-17(20)19(16)2/h4-10,18,21H,3,11H2,1-2H3
InChIKeyLFDSTQHTHPLQEY-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.85
Rot. Bonds3

About 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one

5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one (PubChem CID 61086671) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
PubChem CID61086671
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
SMILESCCc1ccc(C(O)c2ccc3c(c2)CC(=O)N3C)cc1
InChIInChI=1S/C18H19NO2/c1-3-12-4-6-13(7-5-12)18(21)14-8-9-16-15(10-14)11-17(20)19(16)2/h4-10,18,21H,3,11H2,1-2H3
InChIKeyLFDSTQHTHPLQEY-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one (CID 61086671) is 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one is CCc1ccc(C(O)c2ccc3c(c2)CC(=O)N3C)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
The InChIKey is LFDSTQHTHPLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-12-4-6-13(7-5-12)18(21)14-8-9-16-15(10-14)11-17(20)19(16)2/h4-10,18,21H,3,11H2,1-2H3.
What are the key properties of 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one has a molecular weight of 281.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).