6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C33H28BrN7O2 — CID 155549550

IUPAC6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1ccccc1
InChIInChI=1S/C33H28BrN7O2/c1-20-27(31(40-19-35-18-36-40)41(38-20)23-11-6-3-7-12-23)28-26-13-8-16-39(26)33(29(28)30(42)21-9-4-2-5-10-21)24-17-22(34)14-15-25(24)37-32(33)43/h2-7,9-12,14-15,17-19,26,28-29H,8,13,16H2,1H3,(H,37,43)
InChIKeyMZCOQRXYYVETSH-UHFFFAOYSA-N
MW634.54 g/mol
LogP5.43
Rot. Bonds5

About 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 155549550) has the molecular formula C33H28BrN7O2 and a molecular weight of 634.54 g/mol. Its IUPAC name is 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID155549550
Molecular FormulaC33H28BrN7O2
Molecular Weight634.54 g/mol
Exact Mass633.15
IUPAC Name6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1ccccc1
InChIInChI=1S/C33H28BrN7O2/c1-20-27(31(40-19-35-18-36-40)41(38-20)23-11-6-3-7-12-23)28-26-13-8-16-39(26)33(29(28)30(42)21-9-4-2-5-10-21)24-17-22(34)14-15-25(24)37-32(33)43/h2-7,9-12,14-15,17-19,26,28-29H,8,13,16H2,1H3,(H,37,43)
InChIKeyMZCOQRXYYVETSH-UHFFFAOYSA-N
XLogP5.43
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 155549550) is 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1ccccc1.
What is the InChIKey of 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is MZCOQRXYYVETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrN7O2/c1-20-27(31(40-19-35-18-36-40)41(38-20)23-11-6-3-7-12-23)28-26-13-8-16-39(26)33(29(28)30(42)21-9-4-2-5-10-21)24-17-22(34)14-15-25(24)37-32(33)43/h2-7,9-12,14-15,17-19,26,28-29H,8,13,16H2,1H3,(H,37,43).
What are the key properties of 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 634.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-5'-bromo-7-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 155549550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).