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

C16H17N5O3 — CID 120697865

IUPAC2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H17N5O3/c1-10-13(12-4-2-3-5-14(12)18-10)6-15(22)17-7-11-8-21(20-19-11)9-16(23)24/h2-5,8,18H,6-7,9H2,1H3,(H,17,22)(H,23,24)
InChIKeyGMISRGXSHSSBKF-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.01
Rot. Bonds6

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

2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120697865) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120697865
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H17N5O3/c1-10-13(12-4-2-3-5-14(12)18-10)6-15(22)17-7-11-8-21(20-19-11)9-16(23)24/h2-5,8,18H,6-7,9H2,1H3,(H,17,22)(H,23,24)
InChIKeyGMISRGXSHSSBKF-UHFFFAOYSA-N
XLogP1.01
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-(2-methyl-1H-indol-3-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 31986763
2-(2-methyl-1H-indol-3-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
CID 137200070
2-(2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 31852687
2-(2-methyl-1H-indol-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 56755966
2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698938
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
2-[4-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457511
2-(2-methyl-1H-indol-3-yl)-N-(2-methylprop-2-enyl)acetamide
CID 114619029
N-(furan-2-ylmethyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31848406
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31886769
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120697865) is 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid is Cc1[nH]c2ccccc2c1CC(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is GMISRGXSHSSBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10-13(12-4-2-3-5-14(12)18-10)6-15(22)17-7-11-8-21(20-19-11)9-16(23)24/h2-5,8,18H,6-7,9H2,1H3,(H,17,22)(H,23,24).
What are the key properties of 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 327.34 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).