2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid

C22H21ClN2O3 — CID 140553163

IUPAC2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)19(21(27)28)24-10-9-13-7-8-15(11-17(13)24)25-12-14-5-4-6-16(23)18(14)20(25)26/h4-11,19H,12H2,1-3H3,(H,27,28)
InChIKeyDJCYFGQPINATOL-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.13
Rot. Bonds3

About 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid

2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 140553163) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID140553163
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)19(21(27)28)24-10-9-13-7-8-15(11-17(13)24)25-12-14-5-4-6-16(23)18(14)20(25)26/h4-11,19H,12H2,1-3H3,(H,27,28)
InChIKeyDJCYFGQPINATOL-UHFFFAOYSA-N
XLogP5.13
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid (CID 140553163) is 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)n1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21.
What is the InChIKey of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is DJCYFGQPINATOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-22(2,3)19(21(27)28)24-10-9-13-7-8-15(11-17(13)24)25-12-14-5-4-6-16(23)18(14)20(25)26/h4-11,19H,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid?
2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 396.87 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 140553163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).