2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid

C27H26ClN3O6 — CID 69016185

IUPAC2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C1OC2(CCN(C(=O)c3cn(CC4CN(C(=O)O)CCO4)c4cc(Cl)ccc34)CC2)c2ccccc21
InChIInChI=1S/C27H26ClN3O6/c28-17-5-6-19-21(16-31(23(19)13-17)15-18-14-30(26(34)35)11-12-36-18)24(32)29-9-7-27(8-10-29)22-4-2-1-3-20(22)25(33)37-27/h1-6,13,16,18H,7-12,14-15H2,(H,34,35)
InChIKeyJWVFLDDWMYIWFT-UHFFFAOYSA-N
MW523.97 g/mol
LogP3.98
Rot. Bonds3

About 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid

2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 69016185) has the molecular formula C27H26ClN3O6 and a molecular weight of 523.97 g/mol. Its IUPAC name is 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
PubChem CID69016185
Molecular FormulaC27H26ClN3O6
Molecular Weight523.97 g/mol
Exact Mass523.15
IUPAC Name2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C1OC2(CCN(C(=O)c3cn(CC4CN(C(=O)O)CCO4)c4cc(Cl)ccc34)CC2)c2ccccc21
InChIInChI=1S/C27H26ClN3O6/c28-17-5-6-19-21(16-31(23(19)13-17)15-18-14-30(26(34)35)11-12-36-18)24(32)29-9-7-27(8-10-29)22-4-2-1-3-20(22)25(33)37-27/h1-6,13,16,18H,7-12,14-15H2,(H,34,35)
InChIKeyJWVFLDDWMYIWFT-UHFFFAOYSA-N
XLogP3.98
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid (CID 69016185) is 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid is O=C1OC2(CCN(C(=O)c3cn(CC4CN(C(=O)O)CCO4)c4cc(Cl)ccc34)CC2)c2ccccc21.
What is the InChIKey of 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is JWVFLDDWMYIWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6/c28-17-5-6-19-21(16-31(23(19)13-17)15-18-14-30(26(34)35)11-12-36-18)24(32)29-9-7-27(8-10-29)22-4-2-1-3-20(22)25(33)37-27/h1-6,13,16,18H,7-12,14-15H2,(H,34,35).
What are the key properties of 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 523.97 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 69016185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).