3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

C18H17NO3 — CID 4866736

IUPAC3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)C1=C(C)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C18H17NO3/c1-9(2)14-16(18(21)22-17(14)20)10(3)15-11(4)19-13-8-6-5-7-12(13)15/h5-8,19H,1-4H3
InChIKeySBSINZMYZFEYJI-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.67
Rot. Bonds1

About 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (PubChem CID 4866736) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
PubChem CID4866736
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)C1=C(C)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C18H17NO3/c1-9(2)14-16(18(21)22-17(14)20)10(3)15-11(4)19-13-8-6-5-7-12(13)15/h5-8,19H,1-4H3
InChIKeySBSINZMYZFEYJI-UHFFFAOYSA-N
XLogP3.67
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 170645728
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methyl 2-methyl-1H-indole-3-carboxylate
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N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
(2-methyl-1H-indol-3-yl)-(2-methylphenyl)methanone
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(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
N',2-dimethyl-1H-indole-3-carboximidamide
CID 136995829
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
2-methyl-N-(2-thiophen-2-ylethyl)-1H-indole-3-carboxamide
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2-cycloheptyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 114457307

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (CID 4866736) is 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is CC(C)=C1C(=O)OC(=O)C1=C(C)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is SBSINZMYZFEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-9(2)14-16(18(21)22-17(14)20)10(3)15-11(4)19-13-8-6-5-7-12(13)15/h5-8,19H,1-4H3.
What are the key properties of 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 295.34 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 4866736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).