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

C14H18ClNO2 — CID 82173457

IUPAC5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one
SMILESCCCC(O)c1cc(Cl)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C14H18ClNO2/c1-4-5-11(17)9-6-8(15)7-10-12(9)16-13(18)14(10,2)3/h6-7,11,17H,4-5H2,1-3H3,(H,16,18)
InChIKeyFSUXINANMLMQOZ-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.40
Rot. Bonds3

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

5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 82173457) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID82173457
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one
SMILESCCCC(O)c1cc(Cl)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C14H18ClNO2/c1-4-5-11(17)9-6-8(15)7-10-12(9)16-13(18)14(10,2)3/h6-7,11,17H,4-5H2,1-3H3,(H,16,18)
InChIKeyFSUXINANMLMQOZ-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one (CID 82173457) is 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one is CCCC(O)c1cc(Cl)cc2c1NC(=O)C2(C)C.
What is the InChIKey of 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is FSUXINANMLMQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-4-5-11(17)9-6-8(15)7-10-12(9)16-13(18)14(10,2)3/h6-7,11,17H,4-5H2,1-3H3,(H,16,18).
What are the key properties of 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one?
5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 267.76 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 82173457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).