2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid

C24H25N3O3 — CID 18950379

IUPAC2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1ncc(CO)n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C24H25N3O3/c1-2-3-8-23-25-14-19(16-28)27(23)15-17-9-10-21-18(13-17)11-12-26(21)22-7-5-4-6-20(22)24(29)30/h4-7,9-14,28H,2-3,8,15-16H2,1H3,(H,29,30)
InChIKeyOYCLBLHPLNHCNE-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.41
Rot. Bonds8

About 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 18950379) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID18950379
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1ncc(CO)n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C24H25N3O3/c1-2-3-8-23-25-14-19(16-28)27(23)15-17-9-10-21-18(13-17)11-12-26(21)22-7-5-4-6-20(22)24(29)30/h4-7,9-14,28H,2-3,8,15-16H2,1H3,(H,29,30)
InChIKeyOYCLBLHPLNHCNE-UHFFFAOYSA-N
XLogP4.41
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 18950379) is 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1ncc(CO)n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is OYCLBLHPLNHCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-3-8-23-25-14-19(16-28)27(23)15-17-9-10-21-18(13-17)11-12-26(21)22-7-5-4-6-20(22)24(29)30/h4-7,9-14,28H,2-3,8,15-16H2,1H3,(H,29,30).
What are the key properties of 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 18950379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).