(3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

C22H23FN4O2 — CID 58478746

IUPAC(3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESCN1CCN(CCc2ccc3c(n2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C22H23FN4O2/c1-26-8-10-27(11-9-26)7-6-15-3-4-16-19(24-15)13-29-21(16)20-17-12-14(23)2-5-18(17)25-22(20)28/h2-5,12H,6-11,13H2,1H3,(H,25,28)/b21-20+
InChIKeyZHABECPFNYVARV-QZQOTICOSA-N
MW394.45 g/mol
LogP2.36
Rot. Bonds3

About (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (PubChem CID 58478746) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
PubChem CID58478746
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESCN1CCN(CCc2ccc3c(n2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C22H23FN4O2/c1-26-8-10-27(11-9-26)7-6-15-3-4-16-19(24-15)13-29-21(16)20-17-12-14(23)2-5-18(17)25-22(20)28/h2-5,12H,6-11,13H2,1H3,(H,25,28)/b21-20+
InChIKeyZHABECPFNYVARV-QZQOTICOSA-N
XLogP2.36
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
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)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (CID 58478746) is (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is CN1CCN(CCc2ccc3c(n2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1.
What is the InChIKey of (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The InChIKey is ZHABECPFNYVARV-QZQOTICOSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-26-8-10-27(11-9-26)7-6-15-3-4-16-19(24-15)13-29-21(16)20-17-12-14(23)2-5-18(17)25-22(20)28/h2-5,12H,6-11,13H2,1H3,(H,25,28)/b21-20+.
What are the key properties of (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one has a molecular weight of 394.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58478746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).