ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C25H31FN4O3 — CID 122664569

IUPACethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCCOC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCCF)CCCC3)c1ccccc12
InChIInChI=1S/C25H31FN4O3/c1-2-33-24(32)28-16-25(17-28)18-9-3-5-11-20(18)30(23(25)31)15-22-27-19-10-4-6-12-21(19)29(22)14-8-7-13-26/h3,5,9,11H,2,4,6-8,10,12-17H2,1H3
InChIKeyHCVBSXRVFTYOJT-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.77
Rot. Bonds7

About ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 122664569) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
PubChem CID122664569
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Nameethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCCOC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCCF)CCCC3)c1ccccc12
InChIInChI=1S/C25H31FN4O3/c1-2-33-24(32)28-16-25(17-28)18-9-3-5-11-20(18)30(23(25)31)15-22-27-19-10-4-6-12-21(19)29(22)14-8-7-13-26/h3,5,9,11H,2,4,6-8,10,12-17H2,1H3
InChIKeyHCVBSXRVFTYOJT-UHFFFAOYSA-N
XLogP3.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
CID 139484390
ethyl 1'-[[1-(4-acetyloxybutyl)-4,5-diethylimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;ethyl 1'-[[4,5-diethyl-1-(4-hydroxybutyl)imidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 159629701
propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
CID 122610666
bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 159532054
1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
CID 122610655
1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 139499967
methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate
CID 158204099
propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate
CID 139500384
1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 158542013
CID 144858583
CID 144858583
ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 156650018
propan-2-yl 5'-bromo-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 118155223

Frequently Asked Questions

What is the IUPAC name of ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The IUPAC name of ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 122664569) is ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is CCOC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCCF)CCCC3)c1ccccc12.
What is the InChIKey of ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The InChIKey is HCVBSXRVFTYOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-2-33-24(32)28-16-25(17-28)18-9-3-5-11-20(18)30(23(25)31)15-22-27-19-10-4-6-12-21(19)29(22)14-8-7-13-26/h3,5,9,11H,2,4,6-8,10,12-17H2,1H3.
What are the key properties of ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 122664569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).