(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C20H18ClN3O3 — CID 71592013

IUPAC(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2[C@@]12[C@@H](c1ccc(Cl)cc1)[C@H]([N+](=O)[O-])C1CCCN12
InChIInChI=1S/C20H18ClN3O3/c21-13-9-7-12(8-10-13)17-18(24(26)27)16-6-3-11-23(16)20(17)14-4-1-2-5-15(14)22-19(20)25/h1-2,4-5,7-10,16-18H,3,6,11H2,(H,22,25)/t16?,17-,18+,20+/m0/s1
InChIKeyRNXPFARLAKEWLD-LENZUNBYSA-N
MW383.84 g/mol
LogP3.39
Rot. Bonds2

About (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 71592013) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID71592013
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2[C@@]12[C@@H](c1ccc(Cl)cc1)[C@H]([N+](=O)[O-])C1CCCN12
InChIInChI=1S/C20H18ClN3O3/c21-13-9-7-12(8-10-13)17-18(24(26)27)16-6-3-11-23(16)20(17)14-4-1-2-5-15(14)22-19(20)25/h1-2,4-5,7-10,16-18H,3,6,11H2,(H,22,25)/t16?,17-,18+,20+/m0/s1
InChIKeyRNXPFARLAKEWLD-LENZUNBYSA-N
XLogP3.39
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
(3'aS,8'aS,8'bR)-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 10894816
CID 177450841
CID 177450841
(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
CID 139177650
(3R,3'aR,8'aS,8'bS)-2'-(2,4-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2032291
(3R,3'aS,8'aR,8'bS)-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507258
(3S,3'aR,8'aS,8'bS)-2'-(2-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7088513
(3S,3'aR,8'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6554127
(3R,3'aR,8'aS,8'bS)-2'-(5-chloro-2-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905396
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 71592013) is (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is O=C1Nc2ccccc2[C@@]12[C@@H](c1ccc(Cl)cc1)[C@H]([N+](=O)[O-])C1CCCN12.
What is the InChIKey of (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is RNXPFARLAKEWLD-LENZUNBYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-13-9-7-12(8-10-13)17-18(24(26)27)16-6-3-11-23(16)20(17)14-4-1-2-5-15(14)22-19(20)25/h1-2,4-5,7-10,16-18H,3,6,11H2,(H,22,25)/t16?,17-,18+,20+/m0/s1.
What are the key properties of (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 383.84 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 71592013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).