(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one

C12H11ClO — CID 158477744

IUPAC(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one
SMILESC[C@H](Cl)C(=O)C1=CCc2ccccc21
InChIInChI=1S/C12H11ClO/c1-8(13)12(14)11-7-6-9-4-2-3-5-10(9)11/h2-5,7-8H,6H2,1H3/t8-/m0/s1
InChIKeyRDYIYEXAXTVSNI-QMMMGPOBSA-N
MW206.67 g/mol
LogP2.82
Rot. Bonds2

About (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one

(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one (PubChem CID 158477744) has the molecular formula C12H11ClO and a molecular weight of 206.67 g/mol. Its IUPAC name is (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one
PubChem CID158477744
Molecular FormulaC12H11ClO
Molecular Weight206.67 g/mol
Exact Mass206.05
IUPAC Name(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one
SMILESC[C@H](Cl)C(=O)C1=CCc2ccccc21
InChIInChI=1S/C12H11ClO/c1-8(13)12(14)11-7-6-9-4-2-3-5-10(9)11/h2-5,7-8H,6H2,1H3/t8-/m0/s1
InChIKeyRDYIYEXAXTVSNI-QMMMGPOBSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one?
The IUPAC name of (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one (CID 158477744) is (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one is C[C@H](Cl)C(=O)C1=CCc2ccccc21.
What is the InChIKey of (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one?
The InChIKey is RDYIYEXAXTVSNI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11ClO/c1-8(13)12(14)11-7-6-9-4-2-3-5-10(9)11/h2-5,7-8H,6H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one?
(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one has a molecular weight of 206.67 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one is sourced from PubChem (CID 158477744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).