4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid

C20H16ClN3O4 — CID 41009654

IUPAC4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H16ClN3O4/c21-13-7-5-12(6-8-13)16-11-20(24(23-16)17(25)9-10-18(26)27)14-3-1-2-4-15(14)22-19(20)28/h1-8H,9-11H2,(H,22,28)(H,26,27)/t20-/m0/s1
InChIKeyDVXFFSMIULAEAB-FQEVSTJZSA-N
MW397.82 g/mol
LogP2.99
Rot. Bonds4

About 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid

4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid (PubChem CID 41009654) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid
PubChem CID41009654
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H16ClN3O4/c21-13-7-5-12(6-8-13)16-11-20(24(23-16)17(25)9-10-18(26)27)14-3-1-2-4-15(14)22-19(20)28/h1-8H,9-11H2,(H,22,28)(H,26,27)/t20-/m0/s1
InChIKeyDVXFFSMIULAEAB-FQEVSTJZSA-N
XLogP2.99
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-acetyl-3'-(2,5-difluorophenyl)spiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 71011325
(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid
CID 98347646
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849273
1-[(5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849274
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1005103
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CID 71745723
2-[(3S)-3-amino-2-oxo-1H-indol-3-yl]acetic acid
CID 134861638
(3S)-4'-(4-chlorophenyl)spiro[1H-indole-3,2'-3H-pyran]-2,6'-dione
CID 122221121
1'-(4-chlorobenzoyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 56892371
4-[(6S,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493198
4-[9-(4-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4520286

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid (CID 41009654) is 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid?
The InChIKey is DVXFFSMIULAEAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-13-7-5-12(6-8-13)16-11-20(24(23-16)17(25)9-10-18(26)27)14-3-1-2-4-15(14)22-19(20)28/h1-8H,9-11H2,(H,22,28)(H,26,27)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid?
4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid has a molecular weight of 397.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobutanoic acid is sourced from PubChem (CID 41009654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).