3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one

C27H26FN3O3 — CID 72637782

IUPAC3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c(C)c1CC(=O)N1CCOCC1
InChIInChI=1S/C27H26FN3O3/c1-16-20(15-25(32)31-10-12-34-13-11-31)17(2)29-24(16)14-21-26-19(18-6-3-4-8-22(18)28)7-5-9-23(26)30-27(21)33/h3-9,14,29H,10-13,15H2,1-2H3,(H,30,33)
InChIKeyZCTKMUDTCLICEX-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.33
Rot. Bonds4

About 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one

3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one (PubChem CID 72637782) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
PubChem CID72637782
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c(C)c1CC(=O)N1CCOCC1
InChIInChI=1S/C27H26FN3O3/c1-16-20(15-25(32)31-10-12-34-13-11-31)17(2)29-24(16)14-21-26-19(18-6-3-4-8-22(18)28)7-5-9-23(26)30-27(21)33/h3-9,14,29H,10-13,15H2,1-2H3,(H,30,33)
InChIKeyZCTKMUDTCLICEX-UHFFFAOYSA-N
XLogP4.33
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 72637754
3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 54360731
2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 66607297
3-[[3,5-dimethyl-4-(3-oxo-3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 69471348
5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-[2-(tetrazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 72615520
(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride
CID 165088677
2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 72637793
4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637705
2-[3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
CID 24942668
3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 91245599
(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-1,4-dimorpholin-4-ylbutane-1,4-dione
CID 89200893
(3Z)-4-(2-fluorophenyl)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;(3R)-3-hydroxypyrrolidine-1-carbaldehyde
CID 142153429

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?
The IUPAC name of 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one (CID 72637782) is 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one.
What is the SMILES notation for 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?
The canonical SMILES for 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c(C)c1CC(=O)N1CCOCC1.
What is the InChIKey of 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?
The InChIKey is ZCTKMUDTCLICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-16-20(15-25(32)31-10-12-34-13-11-31)17(2)29-24(16)14-21-26-19(18-6-3-4-8-22(18)28)7-5-9-23(26)30-27(21)33/h3-9,14,29H,10-13,15H2,1-2H3,(H,30,33).
What are the key properties of 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?
3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one has a molecular weight of 459.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one is sourced from PubChem (CID 72637782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).