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

C27H31N3O5 — CID 56848025

IUPAC4-[8-[(6-methoxy-1-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21
InChIInChI=1S/C27H31N3O5/c1-3-12-29-17-20(23-9-8-22(34-2)15-24(23)29)16-28-13-10-27(11-14-28)18-30(26(33)35-27)21-6-4-19(5-7-21)25(31)32/h4-9,15,17H,3,10-14,16,18H2,1-2H3,(H,31,32)
InChIKeyODTKEKWXZSQFFJ-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.75
Rot. Bonds7

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

4-[8-[(6-methoxy-1-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848025) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[8-[(6-methoxy-1-propylindol-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-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848025
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name4-[8-[(6-methoxy-1-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21
InChIInChI=1S/C27H31N3O5/c1-3-12-29-17-20(23-9-8-22(34-2)15-24(23)29)16-28-13-10-27(11-14-28)18-30(26(33)35-27)21-6-4-19(5-7-21)25(31)32/h4-9,15,17H,3,10-14,16,18H2,1-2H3,(H,31,32)
InChIKeyODTKEKWXZSQFFJ-UHFFFAOYSA-N
XLogP4.75
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.75
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-propylindol-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-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848025) is 4-[8-[(6-methoxy-1-propylindol-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-propylindol-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-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21.
What is the InChIKey of 4-[8-[(6-methoxy-1-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is ODTKEKWXZSQFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-3-12-29-17-20(23-9-8-22(34-2)15-24(23)29)16-28-13-10-27(11-14-28)18-30(26(33)35-27)21-6-4-19(5-7-21)25(31)32/h4-9,15,17H,3,10-14,16,18H2,1-2H3,(H,31,32).
What are the key properties of 4-[8-[(6-methoxy-1-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(6-methoxy-1-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.75, 7 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-propylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).