prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate

C26H22ClFN2O5 — CID 89379489

IUPACprop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
SMILESC=C(C)OC(=O)Cn1cc(C(=O)N2CCC3(CC2)OC(=O)c2cc(F)ccc23)c2ccc(Cl)cc21
InChIInChI=1S/C26H22ClFN2O5/c1-15(2)34-23(31)14-30-13-20(18-5-3-16(27)11-22(18)30)24(32)29-9-7-26(8-10-29)21-6-4-17(28)12-19(21)25(33)35-26/h3-6,11-13H,1,7-10,14H2,2H3
InChIKeyHFZSRDGYFHWNBQ-UHFFFAOYSA-N
MW496.92 g/mol
LogP4.81
Rot. Bonds4

About prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate

prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate (PubChem CID 89379489) has the molecular formula C26H22ClFN2O5 and a molecular weight of 496.92 g/mol. Its IUPAC name is prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
PubChem CID89379489
Molecular FormulaC26H22ClFN2O5
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Nameprop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
SMILESC=C(C)OC(=O)Cn1cc(C(=O)N2CCC3(CC2)OC(=O)c2cc(F)ccc23)c2ccc(Cl)cc21
InChIInChI=1S/C26H22ClFN2O5/c1-15(2)34-23(31)14-30-13-20(18-5-3-16(27)11-22(18)30)24(32)29-9-7-26(8-10-29)21-6-4-17(28)12-19(21)25(33)35-26/h3-6,11-13H,1,7-10,14H2,2H3
InChIKeyHFZSRDGYFHWNBQ-UHFFFAOYSA-N
XLogP4.81
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
The IUPAC name of prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate (CID 89379489) is prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate.
What is the SMILES notation for prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
The canonical SMILES for prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate is C=C(C)OC(=O)Cn1cc(C(=O)N2CCC3(CC2)OC(=O)c2cc(F)ccc23)c2ccc(Cl)cc21.
What is the InChIKey of prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
The InChIKey is HFZSRDGYFHWNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O5/c1-15(2)34-23(31)14-30-13-20(18-5-3-16(27)11-22(18)30)24(32)29-9-7-26(8-10-29)21-6-4-17(28)12-19(21)25(33)35-26/h3-6,11-13H,1,7-10,14H2,2H3.
What are the key properties of prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate has a molecular weight of 496.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate is sourced from PubChem (CID 89379489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).