(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

C21H21N3O4 — CID 177493745

IUPAC(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
SMILESC=C(C)[C@H]1[C@H](C[N+](=O)[O-])[C@@H](c2ccccc2)N(O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O4/c1-13(2)18-15(12-23(26)27)19(14-8-4-3-5-9-14)24(28)21(18)16-10-6-7-11-17(16)22-20(21)25/h3-11,15,18-19,28H,1,12H2,2H3,(H,22,25)/t15-,18-,19+,21+/m0/s1
InChIKeyHVISWSJQIDQBOY-XJRBWHPUSA-N
MW379.42 g/mol
LogP3.37
Rot. Bonds4

About (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

(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 (PubChem CID 177493745) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177493745
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(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
SMILESC=C(C)[C@H]1[C@H](C[N+](=O)[O-])[C@@H](c2ccccc2)N(O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O4/c1-13(2)18-15(12-23(26)27)19(14-8-4-3-5-9-14)24(28)21(18)16-10-6-7-11-17(16)22-20(21)25/h3-11,15,18-19,28H,1,12H2,2H3,(H,22,25)/t15-,18-,19+,21+/m0/s1
InChIKeyHVISWSJQIDQBOY-XJRBWHPUSA-N
XLogP3.37
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
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
ethyl (3R,4S)-3-(4-methylphenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
CID 11258902
(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 11493779
2-[(3S)-3-amino-2-oxo-1H-indol-3-yl]acetic acid
CID 134861638
3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 42727230
3'-(furan-2-carbonyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667431
(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'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1[C@H](C[N+](=O)[O-])[C@@H](c2ccccc2)N(O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (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?
The InChIKey is HVISWSJQIDQBOY-XJRBWHPUSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)18-15(12-23(26)27)19(14-8-4-3-5-9-14)24(28)21(18)16-10-6-7-11-17(16)22-20(21)25/h3-11,15,18-19,28H,1,12H2,2H3,(H,22,25)/t15-,18-,19+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177493745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).