3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid

C17H13N5O2 — CID 59122828

IUPAC3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(-c4nn[nH]n4)ccc32)c1
InChIInChI=1S/C17H13N5O2/c23-17(24)14-3-1-2-11(8-14)10-22-7-6-12-9-13(4-5-15(12)22)16-18-20-21-19-16/h1-9H,10H2,(H,23,24)(H,18,19,20,21)
InChIKeyYMBMBDQYRXLHDB-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.57
Rot. Bonds4

About 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid

3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 59122828) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid
PubChem CID59122828
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(-c4nn[nH]n4)ccc32)c1
InChIInChI=1S/C17H13N5O2/c23-17(24)14-3-1-2-11(8-14)10-22-7-6-12-9-13(4-5-15(12)22)16-18-20-21-19-16/h1-9H,10H2,(H,23,24)(H,18,19,20,21)
InChIKeyYMBMBDQYRXLHDB-UHFFFAOYSA-N
XLogP2.57
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-methylphenyl)phenyl]methyl]-5-(2H-tetrazol-5-yl)indole;1-[[4-(4-methylphenyl)phenyl]methyl]-5-(2H-tetrazol-5-yl)indole;1-[(3-phenylphenyl)methyl]-5-(2H-tetrazol-5-yl)indole;4-[3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]phenyl]benzoic acid;4-[4-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]phenyl]benzoic acid
CID 159781208
1-[(4-methylphenyl)methyl]-5-(2H-tetrazol-5-yl)indole
CID 59122734
3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682162
3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
CID 167403847
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid (CID 59122828) is 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3cc(-c4nn[nH]n4)ccc32)c1.
What is the InChIKey of 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is YMBMBDQYRXLHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c23-17(24)14-3-1-2-11(8-14)10-22-7-6-12-9-13(4-5-15(12)22)16-18-20-21-19-16/h1-9H,10H2,(H,23,24)(H,18,19,20,21).
What are the key properties of 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid?
3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 319.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 59122828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).