(3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one

C25H27FN2O3 — CID 44538522

IUPAC(3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2\C(=O)Nc3ccc(F)cc32)c2ccc(CCN3CCC(O)CC3)cc21
InChIInChI=1S/C25H27FN2O3/c1-25(2)20-13-15(7-10-28-11-8-17(29)9-12-28)3-5-18(20)23(31-25)22-19-14-16(26)4-6-21(19)27-24(22)30/h3-6,13-14,17,29H,7-12H2,1-2H3,(H,27,30)/b23-22-
InChIKeyMYRQUQXQGLKOKP-FCQUAONHSA-N
MW422.50 g/mol
LogP3.91
Rot. Bonds3

About (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one

(3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 44538522) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID44538522
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name(3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2\C(=O)Nc3ccc(F)cc32)c2ccc(CCN3CCC(O)CC3)cc21
InChIInChI=1S/C25H27FN2O3/c1-25(2)20-13-15(7-10-28-11-8-17(29)9-12-28)3-5-18(20)23(31-25)22-19-14-16(26)4-6-21(19)27-24(22)30/h3-6,13-14,17,29H,7-12H2,1-2H3,(H,27,30)/b23-22-
InChIKeyMYRQUQXQGLKOKP-FCQUAONHSA-N
XLogP3.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one
CID 58586240
(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 58478778
N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide
CID 68994877
5-fluoro-3-[5-[2-(3-methylpiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 91807979
5-fluoro-3-[2-[(4-hydroxypiperidin-1-yl)methyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 67314182
(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968088
(3E)-6-fluoro-3-[4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926102
ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate
CID 67314271
5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68993944
ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane
CID 161016921
1-[3-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]propyl]piperidine-4-carboxylic acid
CID 67314384
6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 96669721

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 44538522) is (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2\C(=O)Nc3ccc(F)cc32)c2ccc(CCN3CCC(O)CC3)cc21.
What is the InChIKey of (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is MYRQUQXQGLKOKP-FCQUAONHSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-25(2)20-13-15(7-10-28-11-8-17(29)9-12-28)3-5-18(20)23(31-25)22-19-14-16(26)4-6-21(19)27-24(22)30/h3-6,13-14,17,29H,7-12H2,1-2H3,(H,27,30)/b23-22-.
What are the key properties of (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one?
(3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 422.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 44538522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).