tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate

C25H27FN2O5 — CID 68677321

IUPACtert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate
SMILESCOC(=C1C(=O)N(C(C)=O)c2cc(F)ccc21)c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H27FN2O5/c1-15(29)28-20-14-18(26)10-11-19(20)21(23(28)30)22(32-5)17-8-6-16(7-9-17)12-13-27-24(31)33-25(2,3)4/h6-11,14H,12-13H2,1-5H3,(H,27,31)
InChIKeyZDPUCPOFIROEBM-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate (PubChem CID 68677321) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate
PubChem CID68677321
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Nametert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate
SMILESCOC(=C1C(=O)N(C(C)=O)c2cc(F)ccc21)c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H27FN2O5/c1-15(29)28-20-14-18(26)10-11-19(20)21(23(28)30)22(32-5)17-8-6-16(7-9-17)12-13-27-24(31)33-25(2,3)4/h6-11,14H,12-13H2,1-5H3,(H,27,31)
InChIKeyZDPUCPOFIROEBM-UHFFFAOYSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate (CID 68677321) is tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate is COC(=C1C(=O)N(C(C)=O)c2cc(F)ccc21)c1ccc(CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate?
The InChIKey is ZDPUCPOFIROEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-15(29)28-20-14-18(26)10-11-19(20)21(23(28)30)22(32-5)17-8-6-16(7-9-17)12-13-27-24(31)33-25(2,3)4/h6-11,14H,12-13H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate has a molecular weight of 454.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 68677321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).