1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one

C16H21NO3 — CID 18888271

IUPAC1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCN1C(=O)C(O)(CC(C)=O)c2cc(C)ccc21
InChIInChI=1S/C16H21NO3/c1-4-5-8-17-14-7-6-11(2)9-13(14)16(20,15(17)19)10-12(3)18/h6-7,9,20H,4-5,8,10H2,1-3H3
InChIKeyMQOQGCISIGCIAQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds5

About 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one

1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one (PubChem CID 18888271) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
PubChem CID18888271
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
SMILESCCCCN1C(=O)C(O)(CC(C)=O)c2cc(C)ccc21
InChIInChI=1S/C16H21NO3/c1-4-5-8-17-14-7-6-11(2)9-13(14)16(20,15(17)19)10-12(3)18/h6-7,9,20H,4-5,8,10H2,1-3H3
InChIKeyMQOQGCISIGCIAQ-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
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-5-methyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one (CID 18888271) is 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one is CCCCN1C(=O)C(O)(CC(C)=O)c2cc(C)ccc21.
What is the InChIKey of 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is MQOQGCISIGCIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-8-17-14-7-6-11(2)9-13(14)16(20,15(17)19)10-12(3)18/h6-7,9,20H,4-5,8,10H2,1-3H3.
What are the key properties of 1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.31, 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-5-methyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).