(3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione

C17H15NO3 — CID 6155729

IUPAC(3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C\c1cn(C)c2ccccc12
InChIInChI=1S/C17H15NO3/c1-10(2)15-13(16(19)21-17(15)20)8-11-9-18(3)14-7-5-4-6-12(11)14/h4-9H,1-3H3/b13-8-
InChIKeyKHUITRFQRYFKER-JYRVWZFOSA-N
MW281.31 g/mol
LogP2.98
Rot. Bonds1

About (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione

(3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione (PubChem CID 6155729) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione
PubChem CID6155729
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C\c1cn(C)c2ccccc12
InChIInChI=1S/C17H15NO3/c1-10(2)15-13(16(19)21-17(15)20)8-11-9-18(3)14-7-5-4-6-12(11)14/h4-9H,1-3H3/b13-8-
InChIKeyKHUITRFQRYFKER-JYRVWZFOSA-N
XLogP2.98
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-(1,2-oxazol-5-yl)-1H-pyrazol-5-one
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(4Z)-3-ethoxy-4-[(1-methylindol-3-yl)methylidene]-1H-pyrazol-5-one
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(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal
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1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
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(5Z)-1-(2,3-dichlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione (CID 6155729) is (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione is CC(C)=C1C(=O)OC(=O)/C1=C\c1cn(C)c2ccccc12.
What is the InChIKey of (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is KHUITRFQRYFKER-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10(2)15-13(16(19)21-17(15)20)8-11-9-18(3)14-7-5-4-6-12(11)14/h4-9H,1-3H3/b13-8-.
What are the key properties of (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione?
(3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 281.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 6155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).