2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid

C15H16N4O2 — CID 72868259

IUPAC2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(Cc2c(C)[nH]c3ccccc23)n(CC(=O)O)n1
InChIInChI=1S/C15H16N4O2/c1-9-12(11-5-3-4-6-13(11)16-9)7-14-17-10(2)18-19(14)8-15(20)21/h3-6,16H,7-8H2,1-2H3,(H,20,21)
InChIKeyNFKCWGWSJNENPO-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.05
Rot. Bonds4

About 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid

2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 72868259) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID72868259
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(Cc2c(C)[nH]c3ccccc23)n(CC(=O)O)n1
InChIInChI=1S/C15H16N4O2/c1-9-12(11-5-3-4-6-13(11)16-9)7-14-17-10(2)18-19(14)8-15(20)21/h3-6,16H,7-8H2,1-2H3,(H,20,21)
InChIKeyNFKCWGWSJNENPO-UHFFFAOYSA-N
XLogP2.05
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
CID 82512631
2-[4-(2-methyl-1H-indol-3-yl)imidazol-1-yl]acetic acid
CID 82299162
(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 116866024
2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697865
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
N-[(2-methyl-1H-indol-3-yl)methyl]-2-phenoxyacetamide
CID 110782317
2-[ethyl-[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 61022230
4-[(2-methyl-1H-indol-3-yl)methyl]phenol
CID 21239687
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 10737910
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid (CID 72868259) is 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid is Cc1nc(Cc2c(C)[nH]c3ccccc23)n(CC(=O)O)n1.
What is the InChIKey of 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is NFKCWGWSJNENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-9-12(11-5-3-4-6-13(11)16-9)7-14-17-10(2)18-19(14)8-15(20)21/h3-6,16H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 284.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 72868259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).