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

C27H24N2O2 — CID 122396813

IUPAC(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C27H24N2O2/c30-25(19-12-5-2-6-13-19)24-23(18-10-3-1-4-11-18)22-16-9-17-29(22)27(24)20-14-7-8-15-21(20)28-26(27)31/h1-8,10-15,22-24H,9,16-17H2,(H,28,31)/t22?,23-,24-,27?/m0/s1
InChIKeyLAXCUXFARLSCNV-ZCOIRKDISA-N
MW408.50 g/mol
LogP4.59
Rot. Bonds3

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

(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 122396813) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID122396813
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C27H24N2O2/c30-25(19-12-5-2-6-13-19)24-23(18-10-3-1-4-11-18)22-16-9-17-29(22)27(24)20-14-7-8-15-21(20)28-26(27)31/h1-8,10-15,22-24H,9,16-17H2,(H,28,31)/t22?,23-,24-,27?/m0/s1
InChIKeyLAXCUXFARLSCNV-ZCOIRKDISA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732412
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
(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
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
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
(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
(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone
CID 139084211
(5R,6R,7S,8S)-6-(4-fluorophenyl)-7-(4-hydroxybenzoyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 171391942

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 122396813) is (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C2CCCN2C12C(=O)Nc1ccccc12.
What is the InChIKey of (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is LAXCUXFARLSCNV-ZCOIRKDISA-N. The full InChI is InChI=1S/C27H24N2O2/c30-25(19-12-5-2-6-13-19)24-23(18-10-3-1-4-11-18)22-16-9-17-29(22)27(24)20-14-7-8-15-21(20)28-26(27)31/h1-8,10-15,22-24H,9,16-17H2,(H,28,31)/t22?,23-,24-,27?/m0/s1.
What are the key properties of (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 408.50 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 122396813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).