methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate

C26H28FN3O4 — CID 10479619

IUPACmethyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c1
InChIInChI=1S/C26H28FN3O4/c1-33-24(31)19-4-2-3-18(13-19)16-30-17-26(34-25(30)32)8-11-29(12-9-26)10-7-20-15-28-23-6-5-21(27)14-22(20)23/h2-6,13-15,28H,7-12,16-17H2,1H3
InChIKeyKKNSNXPWJMZQRW-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.12
Rot. Bonds6

About methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate

methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate (PubChem CID 10479619) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate
PubChem CID10479619
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namemethyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c1
InChIInChI=1S/C26H28FN3O4/c1-33-24(31)19-4-2-3-18(13-19)16-30-17-26(34-25(30)32)8-11-29(12-9-26)10-7-20-15-28-23-6-5-21(27)14-22(20)23/h2-6,13-15,28H,7-12,16-17H2,1H3
InChIKeyKKNSNXPWJMZQRW-UHFFFAOYSA-N
XLogP4.12
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate (CID 10479619) is methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c1.
What is the InChIKey of methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate?
The InChIKey is KKNSNXPWJMZQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-33-24(31)19-4-2-3-18(13-19)16-30-17-26(34-25(30)32)8-11-29(12-9-26)10-7-20-15-28-23-6-5-21(27)14-22(20)23/h2-6,13-15,28H,7-12,16-17H2,1H3.
What are the key properties of methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate?
methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate has a molecular weight of 465.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate is sourced from PubChem (CID 10479619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).