(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

C21H16N2O3 — CID 11089213

IUPAC(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESCC(=O)n1cc([C@@H]2C[C@@]23N=C(c2ccccc2)OC3=O)c2ccccc21
InChIInChI=1S/C21H16N2O3/c1-13(24)23-12-16(15-9-5-6-10-18(15)23)17-11-21(17)20(25)26-19(22-21)14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3/t17-,21+/m0/s1
InChIKeyCOXOBFSHHBLWJW-LAUBAEHRSA-N
MW344.37 g/mol
LogP3.53
Rot. Bonds2

About (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (PubChem CID 11089213) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
PubChem CID11089213
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESCC(=O)n1cc([C@@H]2C[C@@]23N=C(c2ccccc2)OC3=O)c2ccccc21
InChIInChI=1S/C21H16N2O3/c1-13(24)23-12-16(15-9-5-6-10-18(15)23)17-11-21(17)20(25)26-19(22-21)14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3/t17-,21+/m0/s1
InChIKeyCOXOBFSHHBLWJW-LAUBAEHRSA-N
XLogP3.53
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 504602
(2R,3S)-2-(4-methoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 832362
[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
CID 171987194
6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
CID 3433166
(4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one
CID 794288
1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone
CID 44521789
1-[3-(3-acetyl-5-naphthalen-1-yl-2H-1,3,4-oxadiazol-2-yl)indol-1-yl]ethanone
CID 11839849
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate
CID 45123250
4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
CID 13223327
2-[(1-acetylindol-3-yl)amino]benzoic acid
CID 755475
(4S)-4-methyl-4-(3-methylbut-2-enyl)-2-phenyl-1,3-oxazol-5-one
CID 100997260

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The IUPAC name of (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (CID 11089213) is (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is CC(=O)n1cc([C@@H]2C[C@@]23N=C(c2ccccc2)OC3=O)c2ccccc21.
What is the InChIKey of (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The InChIKey is COXOBFSHHBLWJW-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-13(24)23-12-16(15-9-5-6-10-18(15)23)17-11-21(17)20(25)26-19(22-21)14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3/t17-,21+/m0/s1.
What are the key properties of (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one has a molecular weight of 344.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 11089213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).