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

C27H31FN4O4 — CID 69409436

IUPAC6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCN(CCOCCO)CC2)c1
InChIInChI=1S/C27H31FN4O4/c1-27(2)21(17-23(36-27)25-20-4-3-19(28)16-22(20)30-26(25)34)18-5-6-29-24(15-18)32-9-7-31(8-10-32)11-13-35-14-12-33/h3-6,15-17,33H,7-14H2,1-2H3,(H,30,34)
InChIKeyDAQNUFPFHHKDHW-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.91
Rot. Bonds7

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

6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 69409436) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID69409436
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCN(CCOCCO)CC2)c1
InChIInChI=1S/C27H31FN4O4/c1-27(2)21(17-23(36-27)25-20-4-3-19(28)16-22(20)30-26(25)34)18-5-6-29-24(15-18)32-9-7-31(8-10-32)11-13-35-14-12-33/h3-6,15-17,33H,7-14H2,1-2H3,(H,30,34)
InChIKeyDAQNUFPFHHKDHW-UHFFFAOYSA-N
XLogP2.91
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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 69409294
6-fluoro-3-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69410454
(3E)-6-fluoro-3-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926118
(3E)-6-fluoro-3-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2H-furan-5-ylidene]-1H-indol-2-one
CID 24964165
(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
3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69450107
(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 58926028
2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 69446416
(3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926385
(3E)-6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926104
5-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451638
3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
CID 123838875

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 69409436) is 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCN(CCOCCO)CC2)c1.
What is the InChIKey of 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is DAQNUFPFHHKDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2)21(17-23(36-27)25-20-4-3-19(28)16-22(20)30-26(25)34)18-5-6-29-24(15-18)32-9-7-31(8-10-32)11-13-35-14-12-33/h3-6,15-17,33H,7-14H2,1-2H3,(H,30,34).
What are the key properties of 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 494.57 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 69409436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).