(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one

C24H25FN4O2 — CID 58926080

IUPAC(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(NC[C@@H]2CCCN2)nc1
InChIInChI=1S/C24H25FN4O2/c1-24(2)18(14-5-8-21(27-12-14)28-13-16-4-3-9-26-16)11-20(31-24)22-17-10-15(25)6-7-19(17)29-23(22)30/h5-8,10-12,16,26H,3-4,9,13H2,1-2H3,(H,27,28)(H,29,30)/b22-20+/t16-/m0/s1
InChIKeyKLMBPIUFUWJJCF-JDAKFOBDSA-N
MW420.49 g/mol
LogP3.94
Rot. Bonds4

About (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 58926080) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID58926080
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(NC[C@@H]2CCCN2)nc1
InChIInChI=1S/C24H25FN4O2/c1-24(2)18(14-5-8-21(27-12-14)28-13-16-4-3-9-26-16)11-20(31-24)22-17-10-15(25)6-7-19(17)29-23(22)30/h5-8,10-12,16,26H,3-4,9,13H2,1-2H3,(H,27,28)(H,29,30)/b22-20+/t16-/m0/s1
InChIKeyKLMBPIUFUWJJCF-JDAKFOBDSA-N
XLogP3.94
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24963454
(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24963455
(3E)-6-fluoro-3-[4-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968089
(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968430
(3E)-6-fluoro-3-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968432
(3E)-6-fluoro-3-[4-[6-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968433
(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968434
(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 24968776
(3E)-5-fluoro-3-[4-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968777
(3E)-3-[4-{6-[(2,3-dihydroxypropyl)(methyl)amino]pyridin-3-yl}-5,5-dimethylfuran-2(5H)-ylidene]-5,6-difluoro-1,3-dihydro-2H-indol-2-one
CID 24968779
(3E)-3-[7-chloro-6-[2-(dimethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one
CID 58478752
(3E)-3-[7-chloro-6-[2-(diethylamino)ethylamino]-1H-furo[3,4-c]pyridin-3-ylidene]-5-fluoro-1H-indol-2-one
CID 58478780

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one (CID 58926080) is (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(NC[C@@H]2CCCN2)nc1.
What is the InChIKey of (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is KLMBPIUFUWJJCF-JDAKFOBDSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-24(2)18(14-5-8-21(27-12-14)28-13-16-4-3-9-26-16)11-20(31-24)22-17-10-15(25)6-7-19(17)29-23(22)30/h5-8,10-12,16,26H,3-4,9,13H2,1-2H3,(H,27,28)(H,29,30)/b22-20+/t16-/m0/s1.
What are the key properties of (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 420.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 58926080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).