[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate

C26H24N2O3 — CID 7890532

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN1C(=CC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H24N2O3/c1-26(2)21-9-5-7-11-23(21)28(3)24(26)16-20(29)17-31-25(30)15-14-19-13-12-18-8-4-6-10-22(18)27-19/h4-16H,17H2,1-3H3/b15-14+,24-16?
InChIKeyPNZJFZQWAHNKQY-TZIXNGBXSA-N
MW412.49 g/mol
LogP4.67
Rot. Bonds5

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 7890532) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID7890532
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN1C(=CC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H24N2O3/c1-26(2)21-9-5-7-11-23(21)28(3)24(26)16-20(29)17-31-25(30)15-14-19-13-12-18-8-4-6-10-22(18)27-19/h4-16H,17H2,1-3H3/b15-14+,24-16?
InChIKeyPNZJFZQWAHNKQY-TZIXNGBXSA-N
XLogP4.67
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 23794524
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23770076
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 7890532) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate is CN1C(=CC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is PNZJFZQWAHNKQY-TZIXNGBXSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-26(2)21-9-5-7-11-23(21)28(3)24(26)16-20(29)17-31-25(30)15-14-19-13-12-18-8-4-6-10-22(18)27-19/h4-16H,17H2,1-3H3/b15-14+,24-16?.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 412.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 7890532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).