hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate

C27H37FN4O3 — CID 59433453

IUPAChex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCCC#CCOC(=O)N1CC[C@@H](CN2CCC3(CC2)CN(C(=O)N(C)C)c2ccc(F)cc23)C1
InChIInChI=1S/C27H37FN4O3/c1-4-5-6-7-16-35-26(34)31-13-10-21(19-31)18-30-14-11-27(12-15-30)20-32(25(33)29(2)3)24-9-8-22(28)17-23(24)27/h8-9,17,21H,4-5,10-16,18-20H2,1-3H3/t21-/m0/s1
InChIKeyNIHFARBTAXEVJN-NRFANRHFSA-N
MW484.62 g/mol
LogP3.92
Rot. Bonds4

About hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate

hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 59433453) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namehex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID59433453
Molecular FormulaC27H37FN4O3
Molecular Weight484.62 g/mol
Exact Mass484.28
IUPAC Namehex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCCC#CCOC(=O)N1CC[C@@H](CN2CCC3(CC2)CN(C(=O)N(C)C)c2ccc(F)cc23)C1
InChIInChI=1S/C27H37FN4O3/c1-4-5-6-7-16-35-26(34)31-13-10-21(19-31)18-30-14-11-27(12-15-30)20-32(25(33)29(2)3)24-9-8-22(28)17-23(24)27/h8-9,17,21H,4-5,10-16,18-20H2,1-3H3/t21-/m0/s1
InChIKeyNIHFARBTAXEVJN-NRFANRHFSA-N
XLogP3.92
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (3R)-3-[[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 24798472
propan-2-yl (3R)-3-[[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 24798473
5-fluoro-N,N-dimethyl-1'-[[(3S)-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59433032
but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433152
2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433778
but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433270
propan-2-yl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433236
5-fluoro-N,N-dimethyl-1'-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59433277
5-fluoro-1'-[1-(3-fluorobenzoyl)piperidin-4-yl]-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59433414
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(3,5-dichlorophenyl)methanone
CID 59004130
but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433824
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(4-methoxyphenyl)methanone
CID 11246409

Frequently Asked Questions

What is the IUPAC name of hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate (CID 59433453) is hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate is CCCC#CCOC(=O)N1CC[C@@H](CN2CCC3(CC2)CN(C(=O)N(C)C)c2ccc(F)cc23)C1.
What is the InChIKey of hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NIHFARBTAXEVJN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-4-5-6-7-16-35-26(34)31-13-10-21(19-31)18-30-14-11-27(12-15-30)20-32(25(33)29(2)3)24-9-8-22(28)17-23(24)27/h8-9,17,21H,4-5,10-16,18-20H2,1-3H3/t21-/m0/s1.
What are the key properties of hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate?
hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59433453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).