(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one

C21H21N3O4 — CID 135012461

IUPAC(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one
SMILESO=C1Nc2ccccc2C12N1CCC[C@H]1[C@@H](c1ccccc1)[C@]2(CO)[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c25-13-20(24(27)28)18(14-7-2-1-3-8-14)17-11-6-12-23(17)21(20)15-9-4-5-10-16(15)22-19(21)26/h1-5,7-10,17-18,25H,6,11-13H2,(H,22,26)/t17-,18+,20-,21?/m0/s1
InChIKeyBSURMYHURSPCGE-PFTCBEMASA-N
MW379.42 g/mol
LogP2.10
Rot. Bonds3

About (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one

(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one (PubChem CID 135012461) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one.

Molecular Properties

Compound Name(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one
PubChem CID135012461
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one
SMILESO=C1Nc2ccccc2C12N1CCC[C@H]1[C@@H](c1ccccc1)[C@]2(CO)[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c25-13-20(24(27)28)18(14-7-2-1-3-8-14)17-11-6-12-23(17)21(20)15-9-4-5-10-16(15)22-19(21)26/h1-5,7-10,17-18,25H,6,11-13H2,(H,22,26)/t17-,18+,20-,21?/m0/s1
InChIKeyBSURMYHURSPCGE-PFTCBEMASA-N
XLogP2.10
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
CID 177450841
CID 177450841
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
CID 102361991
CID 102361991
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
CID 122186279
CID 122186279
CID 11060611
CID 11060611
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
(3S,3'R,4'R,5'S)-1'-hydroxy-4'-(nitromethyl)-5'-phenyl-3'-prop-1-en-2-ylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 177493745
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
(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 (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one?
The IUPAC name of (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one (CID 135012461) is (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one.
What is the SMILES notation for (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one?
The canonical SMILES for (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one is O=C1Nc2ccccc2C12N1CCC[C@H]1[C@@H](c1ccccc1)[C@]2(CO)[N+](=O)[O-].
What is the InChIKey of (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one?
The InChIKey is BSURMYHURSPCGE-PFTCBEMASA-N. The full InChI is InChI=1S/C21H21N3O4/c25-13-20(24(27)28)18(14-7-2-1-3-8-14)17-11-6-12-23(17)21(20)15-9-4-5-10-16(15)22-19(21)26/h1-5,7-10,17-18,25H,6,11-13H2,(H,22,26)/t17-,18+,20-,21?/m0/s1.
What are the key properties of (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one?
(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one is sourced from PubChem (CID 135012461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).