6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one

C15H20ClNO2 — CID 82173873

IUPAC6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one
SMILESCCCC(O)c1cc2c(c(C)c1Cl)NC(=O)C2(C)C
InChIInChI=1S/C15H20ClNO2/c1-5-6-11(18)9-7-10-13(8(2)12(9)16)17-14(19)15(10,3)4/h7,11,18H,5-6H2,1-4H3,(H,17,19)
InChIKeyPFQVCYBDIQZFOE-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.71
Rot. Bonds3

About 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one

6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one (PubChem CID 82173873) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one
PubChem CID82173873
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one
SMILESCCCC(O)c1cc2c(c(C)c1Cl)NC(=O)C2(C)C
InChIInChI=1S/C15H20ClNO2/c1-5-6-11(18)9-7-10-13(8(2)12(9)16)17-14(19)15(10,3)4/h7,11,18H,5-6H2,1-4H3,(H,17,19)
InChIKeyPFQVCYBDIQZFOE-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one?
The IUPAC name of 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one (CID 82173873) is 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one.
What is the SMILES notation for 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one?
The canonical SMILES for 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one is CCCC(O)c1cc2c(c(C)c1Cl)NC(=O)C2(C)C.
What is the InChIKey of 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one?
The InChIKey is PFQVCYBDIQZFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-5-6-11(18)9-7-10-13(8(2)12(9)16)17-14(19)15(10,3)4/h7,11,18H,5-6H2,1-4H3,(H,17,19).
What are the key properties of 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one?
6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one has a molecular weight of 281.78 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1-hydroxybutyl)-3,3,7-trimethyl-1H-indol-2-one is sourced from PubChem (CID 82173873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).