(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

C26H22Cl2FN3O3 — CID 23855583

IUPAC(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CC2(CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H22Cl2FN3O3/c27-18-3-7-21(23(28)13-18)25(33)31-16-26(22-14-19(29)4-8-24(22)31)9-11-30(12-10-26)15-17-1-5-20(6-2-17)32(34)35/h1-8,13-14H,9-12,15-16H2
InChIKeyNLOVCVBMWYOQES-UHFFFAOYSA-N
MW514.38 g/mol
LogP6.23
Rot. Bonds4

About (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 23855583) has the molecular formula C26H22Cl2FN3O3 and a molecular weight of 514.38 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
PubChem CID23855583
Molecular FormulaC26H22Cl2FN3O3
Molecular Weight514.38 g/mol
Exact Mass513.10
IUPAC Name(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CC2(CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H22Cl2FN3O3/c27-18-3-7-21(23(28)13-18)25(33)31-16-26(22-14-19(29)4-8-24(22)31)9-11-30(12-10-26)15-17-1-5-20(6-2-17)32(34)35/h1-8,13-14H,9-12,15-16H2
InChIKeyNLOVCVBMWYOQES-UHFFFAOYSA-N
XLogP6.23
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 23855583) is (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is O=C(c1ccc(Cl)cc1Cl)N1CC2(CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc21.
What is the InChIKey of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is NLOVCVBMWYOQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O3/c27-18-3-7-21(23(28)13-18)25(33)31-16-26(22-14-19(29)4-8-24(22)31)9-11-30(12-10-26)15-17-1-5-20(6-2-17)32(34)35/h1-8,13-14H,9-12,15-16H2.
What are the key properties of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 514.38 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 23855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).