(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C27H30FN3O3 — CID 24968087

IUPAC(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCC(CO)C2)nc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)22(13-24(34-27)25-21-8-6-19(28)12-23(21)30-26(25)33)18-5-7-20(29-14-18)9-11-31-10-3-4-17(15-31)16-32/h5-8,12-14,17,32H,3-4,9-11,15-16H2,1-2H3,(H,30,33)/b25-24+
InChIKeyUJCMTGLOGOBMFG-OCOZRVBESA-N
MW463.55 g/mol
LogP4.02
Rot. Bonds5

About (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24968087) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24968087
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCC(CO)C2)nc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)22(13-24(34-27)25-21-8-6-19(28)12-23(21)30-26(25)33)18-5-7-20(29-14-18)9-11-31-10-3-4-17(15-31)16-32/h5-8,12-14,17,32H,3-4,9-11,15-16H2,1-2H3,(H,30,33)/b25-24+
InChIKeyUJCMTGLOGOBMFG-OCOZRVBESA-N
XLogP4.02
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24968087) is (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCC(CO)C2)nc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is UJCMTGLOGOBMFG-OCOZRVBESA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-27(2)22(13-24(34-27)25-21-8-6-19(28)12-23(21)30-26(25)33)18-5-7-20(29-14-18)9-11-31-10-3-4-17(15-31)16-32/h5-8,12-14,17,32H,3-4,9-11,15-16H2,1-2H3,(H,30,33)/b25-24+.
What are the key properties of (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 463.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24968087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).