4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid

C19H18N6O2 — CID 70030497

IUPAC4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(-n2nnnc2N(C)c2cccc3[nH]ccc23)cc(C)c1C(=O)O
InChIInChI=1S/C19H18N6O2/c1-11-9-13(10-12(2)17(11)18(26)27)25-19(21-22-23-25)24(3)16-6-4-5-15-14(16)7-8-20-15/h4-10,20H,1-3H3,(H,26,27)
InChIKeyLXFVLUMOSBCSRM-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.23
Rot. Bonds4

About 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid

4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid (PubChem CID 70030497) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid
PubChem CID70030497
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(-n2nnnc2N(C)c2cccc3[nH]ccc23)cc(C)c1C(=O)O
InChIInChI=1S/C19H18N6O2/c1-11-9-13(10-12(2)17(11)18(26)27)25-19(21-22-23-25)24(3)16-6-4-5-15-14(16)7-8-20-15/h4-10,20H,1-3H3,(H,26,27)
InChIKeyLXFVLUMOSBCSRM-UHFFFAOYSA-N
XLogP3.23
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid (CID 70030497) is 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid is Cc1cc(-n2nnnc2N(C)c2cccc3[nH]ccc23)cc(C)c1C(=O)O.
What is the InChIKey of 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid?
The InChIKey is LXFVLUMOSBCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-11-9-13(10-12(2)17(11)18(26)27)25-19(21-22-23-25)24(3)16-6-4-5-15-14(16)7-8-20-15/h4-10,20H,1-3H3,(H,26,27).
What are the key properties of 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid?
4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1H-indol-4-yl(methyl)amino]tetrazol-1-yl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 70030497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).