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

C25H27N3O5 — CID 56847923

IUPAC4-[8-[(6-methoxy-1-methylindol-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)cn(C)c2c1
InChIInChI=1S/C25H27N3O5/c1-26-14-18(21-8-7-20(32-2)13-22(21)26)15-27-11-9-25(10-12-27)16-28(24(31)33-25)19-5-3-17(4-6-19)23(29)30/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,29,30)
InChIKeyJLNMYYGTOGDFKW-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.88
Rot. Bonds5

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

4-[8-[(6-methoxy-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847923) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[8-[(6-methoxy-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(6-methoxy-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56847923
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name4-[8-[(6-methoxy-1-methylindol-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)cn(C)c2c1
InChIInChI=1S/C25H27N3O5/c1-26-14-18(21-8-7-20(32-2)13-22(21)26)15-27-11-9-25(10-12-27)16-28(24(31)33-25)19-5-3-17(4-6-19)23(29)30/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,29,30)
InChIKeyJLNMYYGTOGDFKW-UHFFFAOYSA-N
XLogP3.88
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(6-methoxy-1-methylindol-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-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847923) is 4-[8-[(6-methoxy-1-methylindol-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-1-methylindol-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-1-methylindol-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)cn(C)c2c1.
What is the InChIKey of 4-[8-[(6-methoxy-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is JLNMYYGTOGDFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-26-14-18(21-8-7-20(32-2)13-22(21)26)15-27-11-9-25(10-12-27)16-28(24(31)33-25)19-5-3-17(4-6-19)23(29)30/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,29,30).
What are the key properties of 4-[8-[(6-methoxy-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(6-methoxy-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(6-methoxy-1-methylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).