but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate

C24H31N3O3 — CID 59433883

IUPACbut-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccccc23)CC1
InChIInChI=1S/C24H31N3O3/c1-3-4-17-30-23(29)26-13-9-20(10-14-26)25-15-11-24(12-16-25)18-27(19(2)28)22-8-6-5-7-21(22)24/h5-8,20H,9-18H2,1-2H3
InChIKeyODILUVOHRUHLMW-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.01
Rot. Bonds2

About but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate

but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate (PubChem CID 59433883) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
PubChem CID59433883
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namebut-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccccc23)CC1
InChIInChI=1S/C24H31N3O3/c1-3-4-17-30-23(29)26-13-9-20(10-14-26)25-15-11-24(12-16-25)18-27(19(2)28)22-8-6-5-7-21(22)24/h5-8,20H,9-18H2,1-2H3
InChIKeyODILUVOHRUHLMW-UHFFFAOYSA-N
XLogP3.01
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The IUPAC name of but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate (CID 59433883) is but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate.
What is the SMILES notation for but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The canonical SMILES for but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate is CC#CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccccc23)CC1.
What is the InChIKey of but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The InChIKey is ODILUVOHRUHLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-4-17-30-23(29)26-13-9-20(10-14-26)25-15-11-24(12-16-25)18-27(19(2)28)22-8-6-5-7-21(22)24/h5-8,20H,9-18H2,1-2H3.
What are the key properties of but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59433883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).