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

C26H32FN5O3 — CID 10140724

IUPAC(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C26H32FN5O3/c1-17-23(16-21-20-15-19(27)3-4-22(20)29-25(21)33)28-18(2)24(17)26(34)32-9-7-30(8-10-32)5-6-31-11-13-35-14-12-31/h3-4,15-16,28H,5-14H2,1-2H3,(H,29,33)/b21-16-
InChIKeyMBBUFUWBCHIEBI-PGMHBOJBSA-N
MW481.57 g/mol
LogP2.35
Rot. Bonds5

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

(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 10140724) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID10140724
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C26H32FN5O3/c1-17-23(16-21-20-15-19(27)3-4-22(20)29-25(21)33)28-18(2)24(17)26(34)32-9-7-30(8-10-32)5-6-31-11-13-35-14-12-31/h3-4,15-16,28H,5-14H2,1-2H3,(H,29,33)/b21-16-
InChIKeyMBBUFUWBCHIEBI-PGMHBOJBSA-N
XLogP2.35
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one with MolForge

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CID 5329109

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 10140724) is (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCN(CCN2CCOCC2)CC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is MBBUFUWBCHIEBI-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-17-23(16-21-20-15-19(27)3-4-22(20)29-25(21)33)28-18(2)24(17)26(34)32-9-7-30(8-10-32)5-6-31-11-13-35-14-12-31/h3-4,15-16,28H,5-14H2,1-2H3,(H,29,33)/b21-16-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 481.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 10140724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).