(3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C24H21ClN4O6 — CID 124790525

IUPAC(3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O
InChIInChI=1S/C24H21ClN4O6/c1-11-14(25)7-6-13-20(11)26-23(32)24(13)19-18(15-4-3-9-27(15)24)21(30)28(22(19)31)16-10-12(29(33)34)5-8-17(16)35-2/h5-8,10,15,18-19H,3-4,9H2,1-2H3,(H,26,32)/t15-,18+,19+,24+/m0/s1
InChIKeyNQGWQFJZOSDLMT-LGIZFMHMSA-N
MW496.91 g/mol
LogP3.00
Rot. Bonds3

About (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124790525) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name(3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID124790525
Molecular FormulaC24H21ClN4O6
Molecular Weight496.91 g/mol
Exact Mass496.11
IUPAC Name(3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O
InChIInChI=1S/C24H21ClN4O6/c1-11-14(25)7-6-13-20(11)26-23(32)24(13)19-18(15-4-3-9-27(15)24)21(30)28(22(19)31)16-10-12(29(33)34)5-8-17(16)35-2/h5-8,10,15,18-19H,3-4,9H2,1-2H3,(H,26,32)/t15-,18+,19+,24+/m0/s1
InChIKeyNQGWQFJZOSDLMT-LGIZFMHMSA-N
XLogP3.00
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

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Related Compounds

(3R,3'aS,8'aR,8'bS)-6-chloro-2'-(2-methoxy-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032379
(3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98507912
6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4871887
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6354576
(3S,3'aS,8'aR,8'bS)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93117715
(3R,3'aS,8'aR,8'bS)-6-chloro-2'-(5-chloro-2-methoxyphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507487
(3R,3'aR,8'aR,8'bS)-2'-(2-methoxy-4-nitrophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41030242
(3S,3'aS,8'aR,8'bS)-6-chloro-7-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032510
6,7-dimethyl-2'-(2-methyl-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4921328
(3S,3'aS,8'aS,8'bS)-6,7-dimethyl-2'-(2-methyl-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26899348
(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124820073
5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3916057

Frequently Asked Questions

What is the IUPAC name of (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124790525) is (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.
What is the SMILES notation for (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O.
What is the InChIKey of (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is NQGWQFJZOSDLMT-LGIZFMHMSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c1-11-14(25)7-6-13-20(11)26-23(32)24(13)19-18(15-4-3-9-27(15)24)21(30)28(22(19)31)16-10-12(29(33)34)5-8-17(16)35-2/h5-8,10,15,18-19H,3-4,9H2,1-2H3,(H,26,32)/t15-,18+,19+,24+/m0/s1.
What are the key properties of (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 496.91 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 124790525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).