tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

C22H20N2O4 — CID 87583608

IUPACtert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(C=O)cc3c2C(=O)NC3)cc2ccccc21
InChIInChI=1S/C22H20N2O4/c1-22(2,3)28-21(27)24-17-7-5-4-6-14(17)10-18(24)16-9-13(12-25)8-15-11-23-20(26)19(15)16/h4-10,12H,11H2,1-3H3,(H,23,26)
InChIKeyLDMDLLZKJBRTFM-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (PubChem CID 87583608) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
PubChem CID87583608
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Nametert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(C=O)cc3c2C(=O)NC3)cc2ccccc21
InChIInChI=1S/C22H20N2O4/c1-22(2,3)28-21(27)24-17-7-5-4-6-14(17)10-18(24)16-9-13(12-25)8-15-11-23-20(26)19(15)16/h4-10,12H,11H2,1-3H3,(H,23,26)
InChIKeyLDMDLLZKJBRTFM-UHFFFAOYSA-N
XLogP4.15
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 16666753
tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556
tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
CID 68810064
tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate
CID 20821658
tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809090
tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate
CID 68809373
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
CID 122200469
tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809003
tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68807958
tert-butyl 2-[6-(1-hydroxypropoxy)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68817126
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (CID 87583608) is tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(C=O)cc3c2C(=O)NC3)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The InChIKey is LDMDLLZKJBRTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-22(2,3)28-21(27)24-17-7-5-4-6-14(17)10-18(24)16-9-13(12-25)8-15-11-23-20(26)19(15)16/h4-10,12H,11H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 87583608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).