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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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).