but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate

C25H33N3O3 — CID 59433270

IUPACbut-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC#CCOC(=O)N1CC[C@@H](CN2CCC3(CC2)CN(C(C)=O)c2cccc(C)c23)C1
InChIInChI=1S/C25H33N3O3/c1-4-5-15-31-24(30)27-12-9-21(17-27)16-26-13-10-25(11-14-26)18-28(20(3)29)22-8-6-7-19(2)23(22)25/h6-8,21H,9-18H2,1-3H3/t21-/m0/s1
InChIKeyXBAUDMADCOBFON-NRFANRHFSA-N
MW423.56 g/mol
LogP3.18
Rot. Bonds3

About but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate

but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 59433270) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID59433270
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namebut-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC#CCOC(=O)N1CC[C@@H](CN2CCC3(CC2)CN(C(C)=O)c2cccc(C)c23)C1
InChIInChI=1S/C25H33N3O3/c1-4-5-15-31-24(30)27-12-9-21(17-27)16-26-13-10-25(11-14-26)18-28(20(3)29)22-8-6-7-19(2)23(22)25/h6-8,21H,9-18H2,1-3H3/t21-/m0/s1
InChIKeyXBAUDMADCOBFON-NRFANRHFSA-N
XLogP3.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.18
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

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
propan-2-yl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433236
but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433883
ethyl 4-[(1-acetyl-7-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433653
hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 59433453
propyl (3R)-3-[[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 24798472
ethyl 4-[(1-acetyl-5-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433734
methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433666
propan-2-yl (3R)-3-[[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 24798473
but-2-ynyl 4-ethylpiperidine-1-carboxylate
CID 70798628
benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 176896645

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate (CID 59433270) is but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate is CC#CCOC(=O)N1CC[C@@H](CN2CCC3(CC2)CN(C(C)=O)c2cccc(C)c23)C1.
What is the InChIKey of but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XBAUDMADCOBFON-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-5-15-31-24(30)27-12-9-21(17-27)16-26-13-10-25(11-14-26)18-28(20(3)29)22-8-6-7-19(2)23(22)25/h6-8,21H,9-18H2,1-3H3/t21-/m0/s1.
What are the key properties of but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59433270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).