5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one

C17H22ClNO2 — CID 103165643

IUPAC5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one
SMILESCCOC1CC(CC(Cl)c2ccc3c(c2)CC(=O)N3C)C1
InChIInChI=1S/C17H22ClNO2/c1-3-21-14-6-11(7-14)8-15(18)12-4-5-16-13(9-12)10-17(20)19(16)2/h4-5,9,11,14-15H,3,6-8,10H2,1-2H3
InChIKeyQOSNEOHMJUTBKV-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.69
Rot. Bonds5

About 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one

5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one (PubChem CID 103165643) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one
PubChem CID103165643
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one
SMILESCCOC1CC(CC(Cl)c2ccc3c(c2)CC(=O)N3C)C1
InChIInChI=1S/C17H22ClNO2/c1-3-21-14-6-11(7-14)8-15(18)12-4-5-16-13(9-12)10-17(20)19(16)2/h4-5,9,11,14-15H,3,6-8,10H2,1-2H3
InChIKeyQOSNEOHMJUTBKV-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-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 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one (CID 103165643) is 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one is CCOC1CC(CC(Cl)c2ccc3c(c2)CC(=O)N3C)C1.
What is the InChIKey of 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one?
The InChIKey is QOSNEOHMJUTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-3-21-14-6-11(7-14)8-15(18)12-4-5-16-13(9-12)10-17(20)19(16)2/h4-5,9,11,14-15H,3,6-8,10H2,1-2H3.
What are the key properties of 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one?
5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one has a molecular weight of 307.82 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 103165643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).