(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide

C30H26Cl2FN3O3 — CID 171683646

IUPAC(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1CC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21)NCc1ccccc1
InChIInChI=1S/C30H26Cl2FN3O3/c31-24-8-6-21(16-25(24)32)29(39)35-14-12-30(13-15-35)19-36(26-9-7-22(33)17-23(26)30)28(38)11-10-27(37)34-18-20-4-2-1-3-5-20/h1-11,16-17H,12-15,18-19H2,(H,34,37)/b11-10+
InChIKeyTVSDMBRZQGUKJO-ZHACJKMWSA-N
MW566.46 g/mol
LogP5.53
Rot. Bonds5

About (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide

(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide (PubChem CID 171683646) has the molecular formula C30H26Cl2FN3O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide
PubChem CID171683646
Molecular FormulaC30H26Cl2FN3O3
Molecular Weight566.46 g/mol
Exact Mass565.13
IUPAC Name(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1CC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21)NCc1ccccc1
InChIInChI=1S/C30H26Cl2FN3O3/c31-24-8-6-21(16-25(24)32)29(39)35-14-12-30(13-15-35)19-36(26-9-7-22(33)17-23(26)30)28(38)11-10-27(37)34-18-20-4-2-1-3-5-20/h1-11,16-17H,12-15,18-19H2,(H,34,37)/b11-10+
InChIKeyTVSDMBRZQGUKJO-ZHACJKMWSA-N
XLogP5.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
CID 171678394
5-fluorospiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylic acid
CID 149159822
N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide
CID 88587625
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
CID 23937588
[5-fluoro-1-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-phenoxyphenyl)methanone
CID 171684597
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730
1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one
CID 23760772
[1-(2,6-dichloropyridine-3-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 171683969
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
(3,4-dichlorophenyl)-[5-methoxy-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23962072

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide?
The IUPAC name of (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide (CID 171683646) is (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide is O=C(/C=C/C(=O)N1CC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide?
The InChIKey is TVSDMBRZQGUKJO-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O3/c31-24-8-6-21(16-25(24)32)29(39)35-14-12-30(13-15-35)19-36(26-9-7-22(33)17-23(26)30)28(38)11-10-27(37)34-18-20-4-2-1-3-5-20/h1-11,16-17H,12-15,18-19H2,(H,34,37)/b11-10+.
What are the key properties of (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide?
(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide has a molecular weight of 566.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide is sourced from PubChem (CID 171683646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).