tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate

C21H24N2O3 — CID 66891736

IUPACtert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(25)23-13-12-16-14-17(10-11-18(16)23)22(4)19(24)15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3
InChIKeyJKMXUCFFFPZAFR-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 66891736) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
PubChem CID66891736
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nametert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(25)23-13-12-16-14-17(10-11-18(16)23)22(4)19(24)15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3
InChIKeyJKMXUCFFFPZAFR-UHFFFAOYSA-N
XLogP4.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate (CID 66891736) is tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate is CN(C(=O)c1ccccc1)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate?
The InChIKey is JKMXUCFFFPZAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)26-20(25)23-13-12-16-14-17(10-11-18(16)23)22(4)19(24)15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3.
What are the key properties of tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 66891736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).