3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one

C15H16N2O — CID 141082946

IUPAC3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one
SMILESCc1cc(C)c(C=C2C(=O)NC3=CC=CCC32)[nH]1
InChIInChI=1S/C15H16N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-4,6-8,11,16H,5H2,1-2H3,(H,17,18)
InChIKeyULMHSSZAVKUVBP-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.60
Rot. Bonds1

About 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one

3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one (PubChem CID 141082946) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one
PubChem CID141082946
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one
SMILESCc1cc(C)c(C=C2C(=O)NC3=CC=CCC32)[nH]1
InChIInChI=1S/C15H16N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-4,6-8,11,16H,5H2,1-2H3,(H,17,18)
InChIKeyULMHSSZAVKUVBP-UHFFFAOYSA-N
XLogP2.60
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one (CID 141082946) is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one is Cc1cc(C)c(C=C2C(=O)NC3=CC=CCC32)[nH]1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one?
The InChIKey is ULMHSSZAVKUVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-4,6-8,11,16H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one?
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one has a molecular weight of 240.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 141082946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).