tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate

C22H21ClN2O3 — CID 59473732

IUPACtert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)28-19(26)13-24-10-9-14-7-8-16(11-18(14)24)25-12-15-5-4-6-17(23)20(15)21(25)27/h4-11H,12-13H2,1-3H3
InChIKeyLWTANNIZNSFHLR-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate

tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate (PubChem CID 59473732) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
PubChem CID59473732
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Nametert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)28-19(26)13-24-10-9-14-7-8-16(11-18(14)24)25-12-15-5-4-6-17(23)20(15)21(25)27/h4-11H,12-13H2,1-3H3
InChIKeyLWTANNIZNSFHLR-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

Analyze tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate with MolForge

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Related Compounds

8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46896854
7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one
CID 46897243
2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 46897246
7-chloro-2-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one
CID 68494476
tert-butyl 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indol-3-yl)cyclohex-3-enecarboxylate
CID 90041570
Tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215984
Tert-butyl 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate
CID 141125393
Tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 15670873
7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one
CID 46896757
7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one
CID 46896758
3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
CID 46896954
7-chloro-2-[1-[3-oxo-3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)propyl]indol-6-yl]-3H-isoindol-1-one
CID 46897047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate (CID 59473732) is tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21.
What is the InChIKey of tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
The InChIKey is LWTANNIZNSFHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-22(2,3)28-19(26)13-24-10-9-14-7-8-16(11-18(14)24)25-12-15-5-4-6-17(23)20(15)21(25)27/h4-11H,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate?
tert-butyl 2-[6-(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-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate is sourced from PubChem (CID 59473732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).