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

C27H28ClN3O5 — CID 69016988

IUPAC2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(Cn2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)c3ccc(Cl)cc32)C1
InChIInChI=1S/C27H28ClN3O5/c28-19-5-6-21-22(16-31(24(21)13-19)15-20-14-30(26(33)34)11-12-35-20)25(32)29-9-7-27(8-10-29)23-4-2-1-3-18(23)17-36-27/h1-6,13,16,20H,7-12,14-15,17H2,(H,33,34)
InChIKeyITQDQNKNXALKJE-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.34
Rot. Bonds3

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

2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 69016988) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
PubChem CID69016988
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC Name2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(Cn2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)c3ccc(Cl)cc32)C1
InChIInChI=1S/C27H28ClN3O5/c28-19-5-6-21-22(16-31(24(21)13-19)15-20-14-30(26(33)34)11-12-35-20)25(32)29-9-7-27(8-10-29)23-4-2-1-3-18(23)17-36-27/h1-6,13,16,20H,7-12,14-15,17H2,(H,33,34)
InChIKeyITQDQNKNXALKJE-UHFFFAOYSA-N
XLogP4.34
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
CID 69016185
[6-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 11993729
[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 69014501
[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657538
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone
CID 59657586
[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657629
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
CID 15952033
[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-ylmethanone;dihydrochloride
CID 25001925
tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 25001924
2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
CID 15953020
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657511
(4-fluoro-3-methylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 154839329

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid (CID 69016988) is 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid is O=C(O)N1CCOC(Cn2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)c3ccc(Cl)cc32)C1.
What is the InChIKey of 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is ITQDQNKNXALKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c28-19-5-6-21-22(16-31(24(21)13-19)15-20-14-30(26(33)34)11-12-35-20)25(32)29-9-7-27(8-10-29)23-4-2-1-3-18(23)17-36-27/h1-6,13,16,20H,7-12,14-15,17H2,(H,33,34).
What are the key properties of 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid?
2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 509.99 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 69016988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).