(4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one

C33H28BrN3O2 — CID 72711798

IUPAC(4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one
SMILESCC(C)(C)[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@@]12C(=O)N(C(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C33H28BrN3O2/c1-32(2,3)29-28(22-12-6-4-7-13-22)35-37(25-20-18-24(34)19-21-25)33(29)26-16-10-11-17-27(26)36(31(33)39)30(38)23-14-8-5-9-15-23/h4-21,29H,1-3H3/t29-,33+/m0/s1
InChIKeyWUINRUYETSBQHK-RYCFQHDISA-N
MW578.51 g/mol
LogP7.42
Rot. Bonds3

About (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one

(4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one (PubChem CID 72711798) has the molecular formula C33H28BrN3O2 and a molecular weight of 578.51 g/mol. Its IUPAC name is (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one
PubChem CID72711798
Molecular FormulaC33H28BrN3O2
Molecular Weight578.51 g/mol
Exact Mass577.14
IUPAC Name(4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one
SMILESCC(C)(C)[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@@]12C(=O)N(C(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C33H28BrN3O2/c1-32(2,3)29-28(22-12-6-4-7-13-22)35-37(25-20-18-24(34)19-21-25)33(29)26-16-10-11-17-27(26)36(31(33)39)30(38)23-14-8-5-9-15-23/h4-21,29H,1-3H3/t29-,33+/m0/s1
InChIKeyWUINRUYETSBQHK-RYCFQHDISA-N
XLogP7.42
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one?
The IUPAC name of (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one (CID 72711798) is (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one.
What is the SMILES notation for (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one?
The canonical SMILES for (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one is CC(C)(C)[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@@]12C(=O)N(C(=O)c1ccccc1)c1ccccc12.
What is the InChIKey of (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one?
The InChIKey is WUINRUYETSBQHK-RYCFQHDISA-N. The full InChI is InChI=1S/C33H28BrN3O2/c1-32(2,3)29-28(22-12-6-4-7-13-22)35-37(25-20-18-24(34)19-21-25)33(29)26-16-10-11-17-27(26)36(31(33)39)30(38)23-14-8-5-9-15-23/h4-21,29H,1-3H3/t29-,33+/m0/s1.
What are the key properties of (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one?
(4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one has a molecular weight of 578.51 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1'-benzoyl-1-(4-bromophenyl)-4-tert-butyl-3-phenylspiro[4H-pyrazole-5,3'-indole]-2'-one is sourced from PubChem (CID 72711798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).