(3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C29H32FN3O5 — CID 16654978

IUPAC(3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCN(CCOCCO)CC2)cc1
InChIInChI=1S/C29H32FN3O5/c1-29(2)23(18-25(38-29)26-22-8-7-21(30)17-24(22)31-27(26)35)19-3-5-20(6-4-19)28(36)33-11-9-32(10-12-33)13-15-37-16-14-34/h3-8,17-18,34H,9-16H2,1-2H3,(H,31,35)/b26-25+
InChIKeyPNIVZRDXGGRDHC-OCEACIFDSA-N
MW521.59 g/mol
LogP3.15
Rot. Bonds7

About (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 16654978) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID16654978
Molecular FormulaC29H32FN3O5
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name(3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCN(CCOCCO)CC2)cc1
InChIInChI=1S/C29H32FN3O5/c1-29(2)23(18-25(38-29)26-22-8-7-21(30)17-24(22)31-27(26)35)19-3-5-20(6-4-19)28(36)33-11-9-32(10-12-33)13-15-37-16-14-34/h3-8,17-18,34H,9-16H2,1-2H3,(H,31,35)/b26-25+
InChIKeyPNIVZRDXGGRDHC-OCEACIFDSA-N
XLogP3.15
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 16654978) is (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCN(CCOCCO)CC2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is PNIVZRDXGGRDHC-OCEACIFDSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-29(2)23(18-25(38-29)26-22-8-7-21(30)17-24(22)31-27(26)35)19-3-5-20(6-4-19)28(36)33-11-9-32(10-12-33)13-15-37-16-14-34/h3-8,17-18,34H,9-16H2,1-2H3,(H,31,35)/b26-25+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 521.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 16654978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).