1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one

C14H17Cl2NO — CID 151803098

IUPAC1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one
SMILESCCC1(CCCCCl)C(=O)N(Cl)c2ccccc21
InChIInChI=1S/C14H17Cl2NO/c1-2-14(9-5-6-10-15)11-7-3-4-8-12(11)17(16)13(14)18/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyRZAMPOUUAUVFPV-UHFFFAOYSA-N
MW286.20 g/mol
LogP4.24
Rot. Bonds5

About 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one

1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one (PubChem CID 151803098) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one.

Molecular Properties

Compound Name1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one
PubChem CID151803098
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one
SMILESCCC1(CCCCCl)C(=O)N(Cl)c2ccccc21
InChIInChI=1S/C14H17Cl2NO/c1-2-14(9-5-6-10-15)11-7-3-4-8-12(11)17(16)13(14)18/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyRZAMPOUUAUVFPV-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 54.24
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one?
The IUPAC name of 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one (CID 151803098) is 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one.
What is the SMILES notation for 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one?
The canonical SMILES for 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one is CCC1(CCCCCl)C(=O)N(Cl)c2ccccc21.
What is the InChIKey of 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one?
The InChIKey is RZAMPOUUAUVFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-2-14(9-5-6-10-15)11-7-3-4-8-12(11)17(16)13(14)18/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one?
1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one has a molecular weight of 286.20 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one is sourced from PubChem (CID 151803098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).