(3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one

C14H18ClNO — CID 166444606

IUPAC(3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@@](C)(CCCCCl)c2ccccc21
InChIInChI=1S/C14H18ClNO/c1-14(9-5-6-10-15)11-7-3-4-8-12(11)16(2)13(14)17/h3-4,7-8H,5-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyCFIQBVKMIIWFCS-AWEZNQCLSA-N
MW251.76 g/mol
LogP3.33
Rot. Bonds4

About (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one

(3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one (PubChem CID 166444606) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one
PubChem CID166444606
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@@](C)(CCCCCl)c2ccccc21
InChIInChI=1S/C14H18ClNO/c1-14(9-5-6-10-15)11-7-3-4-8-12(11)16(2)13(14)17/h3-4,7-8H,5-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyCFIQBVKMIIWFCS-AWEZNQCLSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one?
The IUPAC name of (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one (CID 166444606) is (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one.
What is the SMILES notation for (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one?
The canonical SMILES for (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one is CN1C(=O)[C@@](C)(CCCCCl)c2ccccc21.
What is the InChIKey of (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one?
The InChIKey is CFIQBVKMIIWFCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(9-5-6-10-15)11-7-3-4-8-12(11)16(2)13(14)17/h3-4,7-8H,5-6,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one?
(3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one has a molecular weight of 251.76 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorobutyl)-1,3-dimethylindol-2-one is sourced from PubChem (CID 166444606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).