[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C25H30N2O5 — CID 55928168

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C25H30N2O5/c1-15(27-22(29)17-9-5-6-10-18(17)23(27)30)24(31)32-14-16(28)13-21-25(2,3)19-11-7-8-12-20(19)26(21)4/h7-8,11-13,15,17-18H,5-6,9-10,14H2,1-4H3/t15-,17?,18?/m0/s1
InChIKeyAXZYRTWUIJJAQI-ZLPCBKJTSA-N
MW438.52 g/mol
LogP2.97
Rot. Bonds5

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55928168) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55928168
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C25H30N2O5/c1-15(27-22(29)17-9-5-6-10-18(17)23(27)30)24(31)32-14-16(28)13-21-25(2,3)19-11-7-8-12-20(19)26(21)4/h7-8,11-13,15,17-18H,5-6,9-10,14H2,1-4H3/t15-,17?,18?/m0/s1
InChIKeyAXZYRTWUIJJAQI-ZLPCBKJTSA-N
XLogP2.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55928168) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is AXZYRTWUIJJAQI-ZLPCBKJTSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15(27-22(29)17-9-5-6-10-18(17)23(27)30)24(31)32-14-16(28)13-21-25(2,3)19-11-7-8-12-20(19)26(21)4/h7-8,11-13,15,17-18H,5-6,9-10,14H2,1-4H3/t15-,17?,18?/m0/s1.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 438.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55928168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).