(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C25H22N4O5 — CID 40807837

IUPAC(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C
InChIInChI=1S/C25H22N4O5/c1-28-14-19(16-4-3-5-17(12-16)29(32)33)22(23(30)15-8-10-26-11-9-15)25(28)20-13-18(34-2)6-7-21(20)27-24(25)31/h3-13,19,22H,14H2,1-2H3,(H,27,31)/t19-,22+,25+/m0/s1
InChIKeyONSLGYPPXYOJSG-UWUFEASWSA-N
MW458.47 g/mol
LogP3.37
Rot. Bonds5

About (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 40807837) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID40807837
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C
InChIInChI=1S/C25H22N4O5/c1-28-14-19(16-4-3-5-17(12-16)29(32)33)22(23(30)15-8-10-26-11-9-15)25(28)20-13-18(34-2)6-7-21(20)27-24(25)31/h3-13,19,22H,14H2,1-2H3,(H,27,31)/t19-,22+,25+/m0/s1
InChIKeyONSLGYPPXYOJSG-UWUFEASWSA-N
XLogP3.37
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.37
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'}

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Related Compounds

(3R,3'R,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 26884506
(3S,3'S,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40901492
(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 41009932
3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667791
(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40806474
(3R,3'R,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 98693987
(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
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,3'S,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40948244
(3S,3'S,4'S)-5-chloro-4'-(4-chlorophenyl)-1'-methyl-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 29056886
3'-(furan-2-carbonyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667431

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 40807837) is (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C.
What is the InChIKey of (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is ONSLGYPPXYOJSG-UWUFEASWSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-28-14-19(16-4-3-5-17(12-16)29(32)33)22(23(30)15-8-10-26-11-9-15)25(28)20-13-18(34-2)6-7-21(20)27-24(25)31/h3-13,19,22H,14H2,1-2H3,(H,27,31)/t19-,22+,25+/m0/s1.
What are the key properties of (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 458.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 40807837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).