6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C27H23BrN2O2 — CID 154732412

IUPAC6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1cccc(Br)c1)C1C(c2ccccc2)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C27H23BrN2O2/c28-19-11-6-10-18(16-19)25(31)24-23(17-8-2-1-3-9-17)22-14-7-15-30(22)27(24)20-12-4-5-13-21(20)29-26(27)32/h1-6,8-13,16,22-24H,7,14-15H2,(H,29,32)
InChIKeyVXGMVFINYHBWHZ-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.36
Rot. Bonds3

About 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 154732412) has the molecular formula C27H23BrN2O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID154732412
Molecular FormulaC27H23BrN2O2
Molecular Weight487.40 g/mol
Exact Mass486.09
IUPAC Name6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1cccc(Br)c1)C1C(c2ccccc2)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C27H23BrN2O2/c28-19-11-6-10-18(16-19)25(31)24-23(17-8-2-1-3-9-17)22-14-7-15-30(22)27(24)20-12-4-5-13-21(20)29-26(27)32/h1-6,8-13,16,22-24H,7,14-15H2,(H,29,32)
InChIKeyVXGMVFINYHBWHZ-UHFFFAOYSA-N
XLogP5.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
7-(3-nitrophenyl)-6-(pyridine-4-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 44666745
(5S,6R,7R,8R)-7-(3-nitrophenyl)-6-(pyridine-4-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 40893248
7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 44667445
(5R,6R,7S,8S)-6-(1,3-benzodioxole-5-carbonyl)-7-(3-nitrophenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 27532061
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654937
2'-(3-bromophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3250226
6'-benzoyl-5-methyl-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4886448
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 154732412) is 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is O=C(c1cccc(Br)c1)C1C(c2ccccc2)C2CCCN2C12C(=O)Nc1ccccc12.
What is the InChIKey of 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is VXGMVFINYHBWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O2/c28-19-11-6-10-18(16-19)25(31)24-23(17-8-2-1-3-9-17)22-14-7-15-30(22)27(24)20-12-4-5-13-21(20)29-26(27)32/h1-6,8-13,16,22-24H,7,14-15H2,(H,29,32).
What are the key properties of 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 487.40 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 154732412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).