(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde

C20H16F3N3O4 — CID 122379905

IUPAC(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde
SMILESCN1C(=O)[C@]2(N[C@H](C(F)(F)F)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C=O)c2ccccc21
InChIInChI=1S/C20H16F3N3O4/c1-25-15-5-3-2-4-13(15)19(18(25)28)14(10-27)16(17(24-19)20(21,22)23)11-6-8-12(9-7-11)26(29)30/h2-10,14,16-17,24H,1H3/t14-,16-,17-,19-/m0/s1
InChIKeyOYEFZIRJTGXNJA-XPYUAMARSA-N
MW419.36 g/mol
LogP2.90
Rot. Bonds3

About (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde

(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde (PubChem CID 122379905) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde.

Molecular Properties

Compound Name(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde
PubChem CID122379905
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde
SMILESCN1C(=O)[C@]2(N[C@H](C(F)(F)F)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C=O)c2ccccc21
InChIInChI=1S/C20H16F3N3O4/c1-25-15-5-3-2-4-13(15)19(18(25)28)14(10-27)16(17(24-19)20(21,22)23)11-6-8-12(9-7-11)26(29)30/h2-10,14,16-17,24H,1H3/t14-,16-,17-,19-/m0/s1
InChIKeyOYEFZIRJTGXNJA-XPYUAMARSA-N
XLogP2.90
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497486
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
9,9,10-trimethyl-2-nitroacridine
CID 53253608
(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 132552812
(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one
CID 145453129
(3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 164626245
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369357
4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 15945089
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate
CID 132599832

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde?
The IUPAC name of (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde (CID 122379905) is (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde.
What is the SMILES notation for (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde?
The canonical SMILES for (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde is CN1C(=O)[C@]2(N[C@H](C(F)(F)F)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C=O)c2ccccc21.
What is the InChIKey of (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde?
The InChIKey is OYEFZIRJTGXNJA-XPYUAMARSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-25-15-5-3-2-4-13(15)19(18(25)28)14(10-27)16(17(24-19)20(21,22)23)11-6-8-12(9-7-11)26(29)30/h2-10,14,16-17,24H,1H3/t14-,16-,17-,19-/m0/s1.
What are the key properties of (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde?
(3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde has a molecular weight of 419.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'R,5'S)-1-methyl-4'-(4-nitrophenyl)-2-oxo-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde is sourced from PubChem (CID 122379905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).