tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate

C22H21ClN2O3 — CID 140553161

IUPACtert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cccc(N3Cc4cccc(Cl)c4C3=O)c21
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)28-18(26)13-24-11-10-14-6-5-9-17(20(14)24)25-12-15-7-4-8-16(23)19(15)21(25)27/h4-11H,12-13H2,1-3H3
InChIKeyRVJFSRDWEPTTEO-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate

tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate (PubChem CID 140553161) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
PubChem CID140553161
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Nametert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cccc(N3Cc4cccc(Cl)c4C3=O)c21
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)28-18(26)13-24-11-10-14-6-5-9-17(20(14)24)25-12-15-7-4-8-16(23)19(15)21(25)27/h4-11H,12-13H2,1-3H3
InChIKeyRVJFSRDWEPTTEO-UHFFFAOYSA-N
XLogP4.80
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate (CID 140553161) is tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2cccc(N3Cc4cccc(Cl)c4C3=O)c21.
What is the InChIKey of tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
The InChIKey is RVJFSRDWEPTTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-22(2,3)28-18(26)13-24-11-10-14-6-5-9-17(20(14)24)25-12-15-7-4-8-16(23)19(15)21(25)27/h4-11H,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate has a molecular weight of 396.87 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate is sourced from PubChem (CID 140553161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).