2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid

C24H21FN4O5S — CID 59564952

IUPAC2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CCN(S(=O)(=O)c3ccc(-c4ncc(F)cn4)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H21FN4O5S/c25-17-13-26-22(27-14-17)16-5-7-18(8-6-16)35(33,34)28-11-9-24(10-12-28)19-3-1-2-4-20(19)29(23(24)32)15-21(30)31/h1-8,13-14H,9-12,15H2,(H,30,31)
InChIKeyGTQOQAHJNMIHPY-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.44
Rot. Bonds5

About 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid

2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid (PubChem CID 59564952) has the molecular formula C24H21FN4O5S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid
PubChem CID59564952
Molecular FormulaC24H21FN4O5S
Molecular Weight496.52 g/mol
Exact Mass496.12
IUPAC Name2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CCN(S(=O)(=O)c3ccc(-c4ncc(F)cn4)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H21FN4O5S/c25-17-13-26-22(27-14-17)16-5-7-18(8-6-16)35(33,34)28-11-9-24(10-12-28)19-3-1-2-4-20(19)29(23(24)32)15-21(30)31/h1-8,13-14H,9-12,15H2,(H,30,31)
InChIKeyGTQOQAHJNMIHPY-UHFFFAOYSA-N
XLogP2.44
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1'-naphthalen-2-ylsulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetic acid
CID 59564958
1-ethyl-1'-(4-methylphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904617
1'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-ethylspiro[indole-3,4'-piperidine]-2-one
CID 91904611
1-ethyl-1'-(3-methoxyphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904609
2-(1'-methylsulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetonitrile
CID 97400115
(3R)-1'-(3-fluorophenyl)sulfonyl-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104009
[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]methanamine
CID 67504617
(3S)-1'-(4-chlorophenyl)sulfonyl-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95103986
2-[(3S)-1'-(1-ethylpyrazole-4-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 96581028
N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide
CID 167860162
1'-[2-(4-fluorophenyl)acetyl]-1-(2-phenylethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134795624
2-phenyl-5-piperazin-1-ylsulfonylpyrimidine
CID 126766963

Frequently Asked Questions

What is the IUPAC name of 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid?
The IUPAC name of 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid (CID 59564952) is 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid?
The canonical SMILES for 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid is O=C(O)CN1C(=O)C2(CCN(S(=O)(=O)c3ccc(-c4ncc(F)cn4)cc3)CC2)c2ccccc21.
What is the InChIKey of 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid?
The InChIKey is GTQOQAHJNMIHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5S/c25-17-13-26-22(27-14-17)16-5-7-18(8-6-16)35(33,34)28-11-9-24(10-12-28)19-3-1-2-4-20(19)29(23(24)32)15-21(30)31/h1-8,13-14H,9-12,15H2,(H,30,31).
What are the key properties of 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid?
2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid has a molecular weight of 496.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-[4-(5-fluoropyrimidin-2-yl)phenyl]sulfonyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetic acid is sourced from PubChem (CID 59564952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).