[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate

C24H24N2O3 — CID 98416141

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
SMILESCN1/C(=C/C(=O)COC(=O)Cc2c[nH]c3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C24H24N2O3/c1-24(2)19-9-5-7-11-21(19)26(3)22(24)13-17(27)15-29-23(28)12-16-14-25-20-10-6-4-8-18(16)20/h4-11,13-14,25H,12,15H2,1-3H3/b22-13+
InChIKeyBZVRBBWBTUGOKC-LPYMAVHISA-N
MW388.47 g/mol
LogP4.13
Rot. Bonds5

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate (PubChem CID 98416141) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
PubChem CID98416141
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
SMILESCN1/C(=C/C(=O)COC(=O)Cc2c[nH]c3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C24H24N2O3/c1-24(2)19-9-5-7-11-21(19)26(3)22(24)13-17(27)15-29-23(28)12-16-14-25-20-10-6-4-8-18(16)20/h4-11,13-14,25H,12,15H2,1-3H3/b22-13+
InChIKeyBZVRBBWBTUGOKC-LPYMAVHISA-N
XLogP4.13
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate with MolForge

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 98587106
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
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
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 3263109
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate (CID 98416141) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate is CN1/C(=C/C(=O)COC(=O)Cc2c[nH]c3ccccc23)C(C)(C)c2ccccc21.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is BZVRBBWBTUGOKC-LPYMAVHISA-N. The full InChI is InChI=1S/C24H24N2O3/c1-24(2)19-9-5-7-11-21(19)26(3)22(24)13-17(27)15-29-23(28)12-16-14-25-20-10-6-4-8-18(16)20/h4-11,13-14,25H,12,15H2,1-3H3/b22-13+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 388.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 98416141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).