5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one

C16H23NO2 — CID 80500129

IUPAC5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC(C)CCC(O)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C16H23NO2/c1-10(2)5-8-14(18)11-6-7-13-12(9-11)16(3,4)15(19)17-13/h6-7,9-10,14,18H,5,8H2,1-4H3,(H,17,19)
InChIKeySAOSYTIFRBRVKE-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.39
Rot. Bonds4

About 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one

5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500129) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID80500129
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC(C)CCC(O)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C16H23NO2/c1-10(2)5-8-14(18)11-6-7-13-12(9-11)16(3,4)15(19)17-13/h6-7,9-10,14,18H,5,8H2,1-4H3,(H,17,19)
InChIKeySAOSYTIFRBRVKE-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one (CID 80500129) is 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one is CC(C)CCC(O)c1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is SAOSYTIFRBRVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10(2)5-8-14(18)11-6-7-13-12(9-11)16(3,4)15(19)17-13/h6-7,9-10,14,18H,5,8H2,1-4H3,(H,17,19).
What are the key properties of 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one?
5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 261.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).