N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide

C22H20BrF2N3O2 — CID 22553782

IUPACN-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
SMILESCN1C(=O)C2(c3ccccc31)C(C(=O)Nc1c(F)cc(F)cc1Br)CC1CCCN12
InChIInChI=1S/C22H20BrF2N3O2/c1-27-18-7-3-2-6-14(18)22(21(27)30)15(11-13-5-4-8-28(13)22)20(29)26-19-16(23)9-12(24)10-17(19)25/h2-3,6-7,9-10,13,15H,4-5,8,11H2,1H3,(H,26,29)
InChIKeyHWMDVCMUKMUZBX-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.02
Rot. Bonds2

About N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide

N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide (PubChem CID 22553782) has the molecular formula C22H20BrF2N3O2 and a molecular weight of 476.32 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
PubChem CID22553782
Molecular FormulaC22H20BrF2N3O2
Molecular Weight476.32 g/mol
Exact Mass475.07
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
SMILESCN1C(=O)C2(c3ccccc31)C(C(=O)Nc1c(F)cc(F)cc1Br)CC1CCCN12
InChIInChI=1S/C22H20BrF2N3O2/c1-27-18-7-3-2-6-14(18)22(21(27)30)15(11-13-5-4-8-28(13)22)20(29)26-19-16(23)9-12(24)10-17(19)25/h2-3,6-7,9-10,13,15H,4-5,8,11H2,1H3,(H,26,29)
InChIKeyHWMDVCMUKMUZBX-UHFFFAOYSA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide (CID 22553782) is N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide is CN1C(=O)C2(c3ccccc31)C(C(=O)Nc1c(F)cc(F)cc1Br)CC1CCCN12.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide?
The InChIKey is HWMDVCMUKMUZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N3O2/c1-27-18-7-3-2-6-14(18)22(21(27)30)15(11-13-5-4-8-28(13)22)20(29)26-19-16(23)9-12(24)10-17(19)25/h2-3,6-7,9-10,13,15H,4-5,8,11H2,1H3,(H,26,29).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide?
N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide has a molecular weight of 476.32 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide is sourced from PubChem (CID 22553782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).