4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C24H25N3O5 — CID 56847925

IUPAC4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c[nH]c2c1
InChIInChI=1S/C24H25N3O5/c1-31-19-6-7-20-17(13-25-21(20)12-19)14-26-10-8-24(9-11-26)15-27(23(30)32-24)18-4-2-16(3-5-18)22(28)29/h2-7,12-13,25H,8-11,14-15H2,1H3,(H,28,29)
InChIKeyFYAZVORYCMPSDL-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.87
Rot. Bonds5

About 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847925) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56847925
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c[nH]c2c1
InChIInChI=1S/C24H25N3O5/c1-31-19-6-7-20-17(13-25-21(20)12-19)14-26-10-8-24(9-11-26)15-27(23(30)32-24)18-4-2-16(3-5-18)22(28)29/h2-7,12-13,25H,8-11,14-15H2,1H3,(H,28,29)
InChIKeyFYAZVORYCMPSDL-UHFFFAOYSA-N
XLogP3.87
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847925) is 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c[nH]c2c1.
What is the InChIKey of 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is FYAZVORYCMPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-31-19-6-7-20-17(13-25-21(20)12-19)14-26-10-8-24(9-11-26)15-27(23(30)32-24)18-4-2-16(3-5-18)22(28)29/h2-7,12-13,25H,8-11,14-15H2,1H3,(H,28,29).
What are the key properties of 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(6-methoxy-1H-indol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).