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

C16H22ClNO2 — CID 82173877

IUPAC6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one
SMILESCc1c(Cl)c(C(O)C(C)(C)C)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C16H22ClNO2/c1-8-11(17)9(13(19)15(2,3)4)7-10-12(8)18-14(20)16(10,5)6/h7,13,19H,1-6H3,(H,18,20)
InChIKeyCVXHLFNXUMNMSF-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.96
Rot. Bonds1

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

6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one (PubChem CID 82173877) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one
PubChem CID82173877
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one
SMILESCc1c(Cl)c(C(O)C(C)(C)C)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C16H22ClNO2/c1-8-11(17)9(13(19)15(2,3)4)7-10-12(8)18-14(20)16(10,5)6/h7,13,19H,1-6H3,(H,18,20)
InChIKeyCVXHLFNXUMNMSF-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.96
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-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one?
The IUPAC name of 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one (CID 82173877) is 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one.
What is the SMILES notation for 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one?
The canonical SMILES for 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one is Cc1c(Cl)c(C(O)C(C)(C)C)cc2c1NC(=O)C2(C)C.
What is the InChIKey of 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one?
The InChIKey is CVXHLFNXUMNMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-8-11(17)9(13(19)15(2,3)4)7-10-12(8)18-14(20)16(10,5)6/h7,13,19H,1-6H3,(H,18,20).
What are the key properties of 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one?
6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one has a molecular weight of 295.81 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one is sourced from PubChem (CID 82173877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).