bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

C29H24BrN3O — CID 139236862

IUPACbromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESCBr.O=C1Nc2ccccc2C12C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C28H21N3O.CH3Br/c32-27-28(23-18-10-11-19-24(23)29-27)25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)30-31(28)22-16-8-3-9-17-22;1-2/h1-19,25H,(H,29,32);1H3
InChIKeyWQTAXSLLOMLJON-UHFFFAOYSA-N
MW510.44 g/mol
LogP6.55
Rot. Bonds3

About bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (PubChem CID 139236862) has the molecular formula C29H24BrN3O and a molecular weight of 510.44 g/mol. Its IUPAC name is bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.

Molecular Properties

Compound Namebromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
PubChem CID139236862
Molecular FormulaC29H24BrN3O
Molecular Weight510.44 g/mol
Exact Mass509.11
IUPAC Namebromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESCBr.O=C1Nc2ccccc2C12C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C28H21N3O.CH3Br/c32-27-28(23-18-10-11-19-24(23)29-27)25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)30-31(28)22-16-8-3-9-17-22;1-2/h1-19,25H,(H,29,32);1H3
InChIKeyWQTAXSLLOMLJON-UHFFFAOYSA-N
XLogP6.55
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one
CID 15529370
(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236884
(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
CID 102376411
(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236882
(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 139056858
(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 162646184
1',3',4'-triphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866585
4'-(4-methylphenyl)-1',3'-diphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866587
1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 101174871
(3S,4'R)-4'-(4-methoxyphenyl)-3'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 12981966
4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
CID 175911792
(4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one
CID 72711798

Frequently Asked Questions

What is the IUPAC name of bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The IUPAC name of bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (CID 139236862) is bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.
What is the SMILES notation for bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The canonical SMILES for bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is CBr.O=C1Nc2ccccc2C12C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The InChIKey is WQTAXSLLOMLJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O.CH3Br/c32-27-28(23-18-10-11-19-24(23)29-27)25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)30-31(28)22-16-8-3-9-17-22;1-2/h1-19,25H,(H,29,32);1H3.
What are the key properties of bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one has a molecular weight of 510.44 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is sourced from PubChem (CID 139236862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).