tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate

C19H23NO3 — CID 135029595

IUPACtert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
SMILESC=CCC1(CC=C)C(=O)c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO3/c1-6-12-19(13-7-2)16(21)14-10-8-9-11-15(14)20(19)17(22)23-18(3,4)5/h6-11H,1-2,12-13H2,3-5H3
InChIKeyYQBTVJRNXJBTGF-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate

tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate (PubChem CID 135029595) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
PubChem CID135029595
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nametert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
SMILESC=CCC1(CC=C)C(=O)c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO3/c1-6-12-19(13-7-2)16(21)14-10-8-9-11-15(14)20(19)17(22)23-18(3,4)5/h6-11H,1-2,12-13H2,3-5H3
InChIKeyYQBTVJRNXJBTGF-UHFFFAOYSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate
CID 10356140
(2R)-1-acetyl-2-(2-bromophenyl)-2-prop-2-enylindol-3-one
CID 122377588
tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate
CID 101458020
tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate
CID 138963331
tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 101458015
tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate
CID 174377153
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide
CID 158181918
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate
CID 135003860
tert-butyl 4-[benzyl(methyl)carbamoyl]-4-prop-2-enylpiperidine-1-carboxylate
CID 24747715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate (CID 135029595) is tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate is C=CCC1(CC=C)C(=O)c2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate?
The InChIKey is YQBTVJRNXJBTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-6-12-19(13-7-2)16(21)14-10-8-9-11-15(14)20(19)17(22)23-18(3,4)5/h6-11H,1-2,12-13H2,3-5H3.
What are the key properties of tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate?
tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate is sourced from PubChem (CID 135029595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).