(3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one

C21H22ClFN4O2 — CID 58478780

IUPAC(3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)CCNc1ncc2c(c1Cl)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H22ClFN4O2/c1-3-27(4-2)8-7-24-20-18(22)15-11-29-19(14(15)10-25-20)17-13-9-12(23)5-6-16(13)26-21(17)28/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,28)/b19-17+
InChIKeyNHUHHARNUOWGQV-HTXNQAPBSA-N
MW416.88 g/mol
LogP3.98
Rot. Bonds6

About (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 58478780) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID58478780
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name(3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)CCNc1ncc2c(c1Cl)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H22ClFN4O2/c1-3-27(4-2)8-7-24-20-18(22)15-11-29-19(14(15)10-25-20)17-13-9-12(23)5-6-16(13)26-21(17)28/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,28)/b19-17+
InChIKeyNHUHHARNUOWGQV-HTXNQAPBSA-N
XLogP3.98
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.98
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)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one (CID 58478780) is (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one is CCN(CC)CCNc1ncc2c(c1Cl)CO/C2=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is NHUHHARNUOWGQV-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-3-27(4-2)8-7-24-20-18(22)15-11-29-19(14(15)10-25-20)17-13-9-12(23)5-6-16(13)26-21(17)28/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,28)/b19-17+.
What are the key properties of (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 416.88 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 58478780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).