(4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

C28H27N3O3 — CID 67122567

IUPAC(4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC2(CCN(CC=Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H27N3O3/c32-27(23-12-14-24(15-13-23)31(33)34)30-21-28(25-10-4-5-11-26(25)30)16-19-29(20-17-28)18-6-9-22-7-2-1-3-8-22/h1-15H,16-21H2
InChIKeyLDRFFGOUYVRCNN-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.30
Rot. Bonds5

About (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

(4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 67122567) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
PubChem CID67122567
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC2(CCN(CC=Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H27N3O3/c32-27(23-12-14-24(15-13-23)31(33)34)30-21-28(25-10-4-5-11-26(25)30)16-19-29(20-17-28)18-6-9-22-7-2-1-3-8-22/h1-15H,16-21H2
InChIKeyLDRFFGOUYVRCNN-UHFFFAOYSA-N
XLogP5.30
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
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

(3,4-dichlorophenyl)-[5-methoxy-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23962072
(1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane
CID 143399570
phenyl(spiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
CID 166223400
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
N-ethyl-5-methyl-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23903479
5-fluoro-N-(4-fluorophenyl)-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23876609
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 6066961
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
CID 58641839
N-hydroxy-5-nitro-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]benzamide
CID 73084633
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
(2-chlorophenyl)methyl 5-methyl-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 23911681

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 67122567) is (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC2(CCN(CC=Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is LDRFFGOUYVRCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-27(23-12-14-24(15-13-23)31(33)34)30-21-28(25-10-4-5-11-26(25)30)16-19-29(20-17-28)18-6-9-22-7-2-1-3-8-22/h1-15H,16-21H2.
What are the key properties of (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 453.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 67122567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).