1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one

C17H23NO3 — CID 18888396

IUPAC1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCN1C(=O)C(O)(CC(C)=O)c2c(C)ccc(C)c21
InChIInChI=1S/C17H23NO3/c1-5-6-9-18-15-12(3)8-7-11(2)14(15)17(21,16(18)20)10-13(4)19/h7-8,21H,5-6,9-10H2,1-4H3
InChIKeyUSEOQUIAJJYBLR-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.62
Rot. Bonds5

About 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one

1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one (PubChem CID 18888396) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
PubChem CID18888396
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCN1C(=O)C(O)(CC(C)=O)c2c(C)ccc(C)c21
InChIInChI=1S/C17H23NO3/c1-5-6-9-18-15-12(3)8-7-11(2)14(15)17(21,16(18)20)10-13(4)19/h7-8,21H,5-6,9-10H2,1-4H3
InChIKeyUSEOQUIAJJYBLR-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one (CID 18888396) is 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one is CCCCN1C(=O)C(O)(CC(C)=O)c2c(C)ccc(C)c21.
What is the InChIKey of 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is USEOQUIAJJYBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-6-9-18-15-12(3)8-7-11(2)14(15)17(21,16(18)20)10-13(4)19/h7-8,21H,5-6,9-10H2,1-4H3.
What are the key properties of 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one has a molecular weight of 289.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).