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

C30H29N3O5 — CID 56847976

IUPAC4-[8-[(6-methoxy-1-phenylindol-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(-c3ccccc3)c2c1
InChIInChI=1S/C30H29N3O5/c1-37-25-11-12-26-22(19-32(27(26)17-25)23-5-3-2-4-6-23)18-31-15-13-30(14-16-31)20-33(29(36)38-30)24-9-7-21(8-10-24)28(34)35/h2-12,17,19H,13-16,18,20H2,1H3,(H,34,35)
InChIKeyUJHCZTQTKJIUBM-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.33
Rot. Bonds6

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

4-[8-[(6-methoxy-1-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847976) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[8-[(6-methoxy-1-phenylindol-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-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56847976
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name4-[8-[(6-methoxy-1-phenylindol-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(-c3ccccc3)c2c1
InChIInChI=1S/C30H29N3O5/c1-37-25-11-12-26-22(19-32(27(26)17-25)23-5-3-2-4-6-23)18-31-15-13-30(14-16-31)20-33(29(36)38-30)24-9-7-21(8-10-24)28(34)35/h2-12,17,19H,13-16,18,20H2,1H3,(H,34,35)
InChIKeyUJHCZTQTKJIUBM-UHFFFAOYSA-N
XLogP5.33
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.33
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-phenylindol-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-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847976) is 4-[8-[(6-methoxy-1-phenylindol-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-phenylindol-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-phenylindol-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(-c3ccccc3)c2c1.
What is the InChIKey of 4-[8-[(6-methoxy-1-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is UJHCZTQTKJIUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-37-25-11-12-26-22(19-32(27(26)17-25)23-5-3-2-4-6-23)18-31-15-13-30(14-16-31)20-33(29(36)38-30)24-9-7-21(8-10-24)28(34)35/h2-12,17,19H,13-16,18,20H2,1H3,(H,34,35).
What are the key properties of 4-[8-[(6-methoxy-1-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(6-methoxy-1-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 5.33, 6 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-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).