2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione

C23H19NO2 — CID 878946

IUPAC2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1
InChIInChI=1S/C23H19NO2/c1-14-7-6-8-18(11-14)24-15(2)12-17(16(24)3)13-21-22(25)19-9-4-5-10-20(19)23(21)26/h4-13H,1-3H3
InChIKeyNRSRRFJWMFFOEC-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.87
Rot. Bonds2

About 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione

2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione (PubChem CID 878946) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
PubChem CID878946
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1
InChIInChI=1S/C23H19NO2/c1-14-7-6-8-18(11-14)24-15(2)12-17(16(24)3)13-21-22(25)19-9-4-5-10-20(19)23(21)26/h4-13H,1-3H3
InChIKeyNRSRRFJWMFFOEC-UHFFFAOYSA-N
XLogP4.87
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]indan-1-one
CID 12005106
2-[(1-ethyl-1H-indol-3-yl)methylene]-1H-indene-1,3(2H)-dione
CID 839786
1-[4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)phenyl]ethanone
CID 846102
2-[(1-Ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]indene-1,3-dione
CID 848081
2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1H-indene-1,3(2H)-dione
CID 878060
1-(3,4-dimethylphenyl)-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 977573
2-{[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione
CID 1362311
2-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione
CID 2313216
2-(7-Methyl-quinolin-2-yl)-indan-1,3-dione
CID 2843949
2,5-dimethyl-N-[(E)-(3-oxoinden-1-ylidene)amino]-1-phenylpyrrole-3-carboxamide
CID 9672050
3-{3-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
CID 16187398
4-[(1,3-Dioxoinden-2-ylidene)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 2438288

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione (CID 878946) is 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione is Cc1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1.
What is the InChIKey of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is NRSRRFJWMFFOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-14-7-6-8-18(11-14)24-15(2)12-17(16(24)3)13-21-22(25)19-9-4-5-10-20(19)23(21)26/h4-13H,1-3H3.
What are the key properties of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 341.41 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 878946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).