1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid

C23H28N4O4 — CID 139484390

IUPAC1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
SMILESCC(O)CCn1c(CN2C(=O)C3(CN(C(=O)O)C3)c3ccccc32)nc2c1CCCC2
InChIInChI=1S/C23H28N4O4/c1-15(28)10-11-26-19-9-5-3-7-17(19)24-20(26)12-27-18-8-4-2-6-16(18)23(21(27)29)13-25(14-23)22(30)31/h2,4,6,8,15,28H,3,5,7,9-14H2,1H3,(H,30,31)
InChIKeyINMRRLOEHXCAOK-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.31
Rot. Bonds5

About 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid

1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid (PubChem CID 139484390) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid.

Molecular Properties

Compound Name1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
PubChem CID139484390
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
SMILESCC(O)CCn1c(CN2C(=O)C3(CN(C(=O)O)C3)c3ccccc32)nc2c1CCCC2
InChIInChI=1S/C23H28N4O4/c1-15(28)10-11-26-19-9-5-3-7-17(19)24-20(26)12-27-18-8-4-2-6-16(18)23(21(27)29)13-25(14-23)22(30)31/h2,4,6,8,15,28H,3,5,7,9-14H2,1H3,(H,30,31)
InChIKeyINMRRLOEHXCAOK-UHFFFAOYSA-N
XLogP2.31
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid with MolForge

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Related Compounds

ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 122664569
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
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
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
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
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
CID 144858583
CID 144858583
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
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
1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
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 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
The IUPAC name of 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid (CID 139484390) is 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid.
What is the SMILES notation for 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
The canonical SMILES for 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid is CC(O)CCn1c(CN2C(=O)C3(CN(C(=O)O)C3)c3ccccc32)nc2c1CCCC2.
What is the InChIKey of 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
The InChIKey is INMRRLOEHXCAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15(28)10-11-26-19-9-5-3-7-17(19)24-20(26)12-27-18-8-4-2-6-16(18)23(21(27)29)13-25(14-23)22(30)31/h2,4,6,8,15,28H,3,5,7,9-14H2,1H3,(H,30,31).
What are the key properties of 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid is sourced from PubChem (CID 139484390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).