N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide

C28H32FN3O3 — CID 68994877

IUPACN,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(CCc2ccc3c(c2)COC3=C2C(=O)Nc3ccc(F)cc32)C1
InChIInChI=1S/C28H32FN3O3/c1-3-32(4-2)28(34)19-6-5-12-31(16-19)13-11-18-7-9-22-20(14-18)17-35-26(22)25-23-15-21(29)8-10-24(23)30-27(25)33/h7-10,14-15,19H,3-6,11-13,16-17H2,1-2H3,(H,30,33)
InChIKeyNLAAYDMVGGEZLW-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.30
Rot. Bonds6

About N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide

N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide (PubChem CID 68994877) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide
PubChem CID68994877
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC NameN,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(CCc2ccc3c(c2)COC3=C2C(=O)Nc3ccc(F)cc32)C1
InChIInChI=1S/C28H32FN3O3/c1-3-32(4-2)28(34)19-6-5-12-31(16-19)13-11-18-7-9-22-20(14-18)17-35-26(22)25-23-15-21(29)8-10-24(23)30-27(25)33/h7-10,14-15,19H,3-6,11-13,16-17H2,1-2H3,(H,30,33)
InChIKeyNLAAYDMVGGEZLW-UHFFFAOYSA-N
XLogP4.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide (CID 68994877) is N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(CCc2ccc3c(c2)COC3=C2C(=O)Nc3ccc(F)cc32)C1.
What is the InChIKey of N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide?
The InChIKey is NLAAYDMVGGEZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-3-32(4-2)28(34)19-6-5-12-31(16-19)13-11-18-7-9-22-20(14-18)17-35-26(22)25-23-15-21(29)8-10-24(23)30-27(25)33/h7-10,14-15,19H,3-6,11-13,16-17H2,1-2H3,(H,30,33).
What are the key properties of N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide?
N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 68994877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).