tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate

C22H21N3O3 — CID 68753681

IUPACtert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(NC(=O)n3cc4ccccc4c3)cc2c1
InChIInChI=1S/C22H21N3O3/c1-22(2,3)28-21(27)25-13-17-8-9-19(10-18(17)14-25)23-20(26)24-11-15-6-4-5-7-16(15)12-24/h4-14H,1-3H3,(H,23,26)
InChIKeySNGNXFNYGRLHJV-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.46
Rot. Bonds1

About tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate

tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate (PubChem CID 68753681) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate
PubChem CID68753681
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nametert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(NC(=O)n3cc4ccccc4c3)cc2c1
InChIInChI=1S/C22H21N3O3/c1-22(2,3)28-21(27)25-13-17-8-9-19(10-18(17)14-25)23-20(26)24-11-15-6-4-5-7-16(15)12-24/h4-14H,1-3H3,(H,23,26)
InChIKeySNGNXFNYGRLHJV-UHFFFAOYSA-N
XLogP5.46
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate (CID 68753681) is tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(NC(=O)n3cc4ccccc4c3)cc2c1.
What is the InChIKey of tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate?
The InChIKey is SNGNXFNYGRLHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-22(2,3)28-21(27)25-13-17-8-9-19(10-18(17)14-25)23-20(26)24-11-15-6-4-5-7-16(15)12-24/h4-14H,1-3H3,(H,23,26).
What are the key properties of tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate?
tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(isoindole-2-carbonylamino)isoindole-2-carboxylate is sourced from PubChem (CID 68753681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).