1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

C24H21N5O3 — CID 166195174

IUPAC1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
SMILESCOc1ccc(C(=O)N2CC(C#N)C3(C2)C(=O)Nc2ccccc23)cc1-c1ccn(C)n1
InChIInChI=1S/C24H21N5O3/c1-28-10-9-19(27-28)17-11-15(7-8-21(17)32-2)22(30)29-13-16(12-25)24(14-29)18-5-3-4-6-20(18)26-23(24)31/h3-11,16H,13-14H2,1-2H3,(H,26,31)
InChIKeyAAMJZXVIRWDKFI-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.58
Rot. Bonds3

About 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile (PubChem CID 166195174) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile.

Molecular Properties

Compound Name1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
PubChem CID166195174
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
SMILESCOc1ccc(C(=O)N2CC(C#N)C3(C2)C(=O)Nc2ccccc23)cc1-c1ccn(C)n1
InChIInChI=1S/C24H21N5O3/c1-28-10-9-19(27-28)17-11-15(7-8-21(17)32-2)22(30)29-13-16(12-25)24(14-29)18-5-3-4-6-20(18)26-23(24)31/h3-11,16H,13-14H2,1-2H3,(H,26,31)
InChIKeyAAMJZXVIRWDKFI-UHFFFAOYSA-N
XLogP2.58
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)-2-oxoethyl]-N-methylprop-2-enamide
CID 166406665
(2'R,3R)-1'-(5-fluoro-2-methoxybenzoyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612358
(3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 124728913
(3R,3'R)-1'-(4-methylpyrimidin-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 124872105
(3S,3'R)-2-oxo-1'-(2,5,6-trimethylpyrimidin-4-yl)spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 124872060
1-(4-methoxy-3-pyridin-2-ylbenzoyl)piperidine-3-carboxylic acid
CID 120512544
3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
CID 118392441
4-methoxy-N-(1-methylpyrazol-3-yl)-3-phenylbenzamide
CID 49320232
(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
CID 99979116
1-(4-methoxy-3-phenylbenzoyl)piperidine-4-carboxamide
CID 49316648
[[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 170036068
1-[1-(4-methoxy-3-phenylbenzoyl)piperidin-3-yl]imidazolidin-2-one
CID 138998320

Frequently Asked Questions

What is the IUPAC name of 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The IUPAC name of 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile (CID 166195174) is 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile.
What is the SMILES notation for 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The canonical SMILES for 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile is COc1ccc(C(=O)N2CC(C#N)C3(C2)C(=O)Nc2ccccc23)cc1-c1ccn(C)n1.
What is the InChIKey of 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The InChIKey is AAMJZXVIRWDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-28-10-9-19(27-28)17-11-15(7-8-21(17)32-2)22(30)29-13-16(12-25)24(14-29)18-5-3-4-6-20(18)26-23(24)31/h3-11,16H,13-14H2,1-2H3,(H,26,31).
What are the key properties of 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile has a molecular weight of 427.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-methoxy-3-(1-methylpyrazol-3-yl)benzoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 166195174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).