tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate

C21H24FN3O4 — CID 86817574

IUPACtert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)co1
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(27)25-11-16-8-14(12-28-16)19(26)23-7-6-13-10-24-18-5-4-15(22)9-17(13)18/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H,23,26)(H,25,27)
InChIKeySMHMOJZWVDLNHB-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate

tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate (PubChem CID 86817574) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate
PubChem CID86817574
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)co1
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(27)25-11-16-8-14(12-28-16)19(26)23-7-6-13-10-24-18-5-4-15(22)9-17(13)18/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H,23,26)(H,25,27)
InChIKeySMHMOJZWVDLNHB-UHFFFAOYSA-N
XLogP3.90
TPSA96.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate (CID 86817574) is tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)co1.
What is the InChIKey of tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate?
The InChIKey is SMHMOJZWVDLNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-21(2,3)29-20(27)25-11-16-8-14(12-28-16)19(26)23-7-6-13-10-24-18-5-4-15(22)9-17(13)18/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H,23,26)(H,25,27).
What are the key properties of tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate?
tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate has a molecular weight of 401.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate is sourced from PubChem (CID 86817574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).