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

C21H25FN4O2 — CID 123669494

IUPAC3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1NCCN1CCOCC1
InChIInChI=1S/C21H25FN4O2/c1-13-19(12-17-16-11-15(22)3-4-18(16)25-21(17)27)24-14(2)20(13)23-5-6-26-7-9-28-10-8-26/h3-4,11-12,23-24H,5-10H2,1-2H3,(H,25,27)
InChIKeyQGAMPWZWTDAQFR-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.01
Rot. Bonds5

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

3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 123669494) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID123669494
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1NCCN1CCOCC1
InChIInChI=1S/C21H25FN4O2/c1-13-19(12-17-16-11-15(22)3-4-18(16)25-21(17)27)24-14(2)20(13)23-5-6-26-7-9-28-10-8-26/h3-4,11-12,23-24H,5-10H2,1-2H3,(H,25,27)
InChIKeyQGAMPWZWTDAQFR-UHFFFAOYSA-N
XLogP3.01
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 54759606
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 10225366
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59215968
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 73171800
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91473708
(3Z)-3-[[3,5-dimethyl-4-(2-oxo-4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 152926189
(3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 59986984
2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid
CID 173487297
2-(dimethylamino)-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
CID 54759973
N-[(2S)-1,5-dimorpholin-4-yl-1,5-dioxopentan-2-yl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90851612
3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 54360731
tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate
CID 135191448

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 123669494) is 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1NCCN1CCOCC1.
What is the InChIKey of 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is QGAMPWZWTDAQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13-19(12-17-16-11-15(22)3-4-18(16)25-21(17)27)24-14(2)20(13)23-5-6-26-7-9-28-10-8-26/h3-4,11-12,23-24H,5-10H2,1-2H3,(H,25,27).
What are the key properties of 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 384.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 123669494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).