tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate

C21H21NO5 — CID 66572363

IUPACtert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-21(2,3)27-20(24)22-16-7-5-4-6-14(16)15(19(22)23)10-13-8-9-17-18(11-13)26-12-25-17/h4-9,11,15H,10,12H2,1-3H3
InChIKeyAUGZESIIAYNEFD-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate (PubChem CID 66572363) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
PubChem CID66572363
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-21(2,3)27-20(24)22-16-7-5-4-6-14(16)15(19(22)23)10-13-8-9-17-18(11-13)26-12-25-17/h4-9,11,15H,10,12H2,1-3H3
InChIKeyAUGZESIIAYNEFD-UHFFFAOYSA-N
XLogP4.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 54564061
tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
CID 134844345
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 134951169
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate (CID 66572363) is tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(Cc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate?
The InChIKey is AUGZESIIAYNEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2,3)27-20(24)22-16-7-5-4-6-14(16)15(19(22)23)10-13-8-9-17-18(11-13)26-12-25-17/h4-9,11,15H,10,12H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 66572363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).