(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one

C22H19NO — CID 12005106

IUPAC(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one
SMILESCc1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19NO/c1-15-12-18(16(2)23(15)20-9-4-3-5-10-20)14-19-13-17-8-6-7-11-21(17)22(19)24/h3-12,14H,13H2,1-2H3/b19-14+
InChIKeyCHHFIFGOWAXRHN-XMHGGMMESA-N
MW313.40 g/mol
LogP4.92
Rot. Bonds2

About (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one

(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one (PubChem CID 12005106) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one
PubChem CID12005106
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one
SMILESCc1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19NO/c1-15-12-18(16(2)23(15)20-9-4-3-5-10-20)14-19-13-17-8-6-7-11-21(17)22(19)24/h3-12,14H,13H2,1-2H3/b19-14+
InChIKeyCHHFIFGOWAXRHN-XMHGGMMESA-N
XLogP4.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-1-pentyl-1H-indol-3-yl)-2-o-tolylethanone
CID 44397635
1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 11128828
3-(2,5-dimethylpyrrol-1-yl)-N-phenylbenzamide
CID 947451
N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
2-Methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one
CID 2998089
(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5799835
2-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione
CID 878946
1,2-diphenyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 3511336
5-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 16004661
1-methyl-5-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrrole-2-carbonitrile
CID 24987018
5-(4-benzoylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987376
2-[(1-ethyl-1H-indol-3-yl)methylene]-1H-indene-1,3(2H)-dione
CID 839786

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one (CID 12005106) is (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one is Cc1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one?
The InChIKey is CHHFIFGOWAXRHN-XMHGGMMESA-N. The full InChI is InChI=1S/C22H19NO/c1-15-12-18(16(2)23(15)20-9-4-3-5-10-20)14-19-13-17-8-6-7-11-21(17)22(19)24/h3-12,14H,13H2,1-2H3/b19-14+.
What are the key properties of (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one?
(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one has a molecular weight of 313.40 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 12005106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).