3-ethyl-2,3-dihydroindole-1-carbonyl chloride

C11H12ClNO — CID 45081952

IUPAC3-ethyl-2,3-dihydroindole-1-carbonyl chloride
SMILESCCC1CN(C(=O)Cl)c2ccccc21
InChIInChI=1S/C11H12ClNO/c1-2-8-7-13(11(12)14)10-6-4-3-5-9(8)10/h3-6,8H,2,7H2,1H3
InChIKeyBYTVMGNFKKBKLJ-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.36
Rot. Bonds1

About 3-ethyl-2,3-dihydroindole-1-carbonyl chloride

3-ethyl-2,3-dihydroindole-1-carbonyl chloride (PubChem CID 45081952) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-ethyl-2,3-dihydroindole-1-carbonyl chloride.

Molecular Properties

Compound Name3-ethyl-2,3-dihydroindole-1-carbonyl chloride
PubChem CID45081952
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-ethyl-2,3-dihydroindole-1-carbonyl chloride
SMILESCCC1CN(C(=O)Cl)c2ccccc21
InChIInChI=1S/C11H12ClNO/c1-2-8-7-13(11(12)14)10-6-4-3-5-9(8)10/h3-6,8H,2,7H2,1H3
InChIKeyBYTVMGNFKKBKLJ-UHFFFAOYSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,3-dihydroindole-1-carbonyl chloride?
The IUPAC name of 3-ethyl-2,3-dihydroindole-1-carbonyl chloride (CID 45081952) is 3-ethyl-2,3-dihydroindole-1-carbonyl chloride.
What is the SMILES notation for 3-ethyl-2,3-dihydroindole-1-carbonyl chloride?
The canonical SMILES for 3-ethyl-2,3-dihydroindole-1-carbonyl chloride is CCC1CN(C(=O)Cl)c2ccccc21.
What is the InChIKey of 3-ethyl-2,3-dihydroindole-1-carbonyl chloride?
The InChIKey is BYTVMGNFKKBKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-2-8-7-13(11(12)14)10-6-4-3-5-9(8)10/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-ethyl-2,3-dihydroindole-1-carbonyl chloride?
3-ethyl-2,3-dihydroindole-1-carbonyl chloride has a molecular weight of 209.68 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,3-dihydroindole-1-carbonyl chloride is sourced from PubChem (CID 45081952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).