5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one

C18H19NO2 — CID 79015068

IUPAC5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1cccc(C(O)c2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C18H19NO2/c1-11-5-4-6-12(9-11)16(20)13-7-8-15-14(10-13)18(2,3)17(21)19-15/h4-10,16,20H,1-3H3,(H,19,21)
InChIKeyFPTJIADQMHBIRF-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.31
Rot. Bonds2

About 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one

5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 79015068) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID79015068
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1cccc(C(O)c2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C18H19NO2/c1-11-5-4-6-12(9-11)16(20)13-7-8-15-14(10-13)18(2,3)17(21)19-15/h4-10,16,20H,1-3H3,(H,19,21)
InChIKeyFPTJIADQMHBIRF-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 79015068) is 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one is Cc1cccc(C(O)c2ccc3c(c2)C(C)(C)C(=O)N3)c1.
What is the InChIKey of 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is FPTJIADQMHBIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-11-5-4-6-12(9-11)16(20)13-7-8-15-14(10-13)18(2,3)17(21)19-15/h4-10,16,20H,1-3H3,(H,19,21).
What are the key properties of 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 281.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 79015068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).