2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid

C17H17N5O2 — CID 122450359

IUPAC2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid
SMILESCc1nnc(/C=C/c2ccc3[nH]cc(CC(C)C(=O)O)c3c2)nn1
InChIInChI=1S/C17H17N5O2/c1-10(17(23)24)7-13-9-18-15-5-3-12(8-14(13)15)4-6-16-21-19-11(2)20-22-16/h3-6,8-10,18H,7H2,1-2H3,(H,23,24)/b6-4+
InChIKeyHJGCHOCQXDIEOQ-GQCTYLIASA-N
MW323.36 g/mol
LogP2.49
Rot. Bonds5

About 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid

2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid (PubChem CID 122450359) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid
PubChem CID122450359
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid
SMILESCc1nnc(/C=C/c2ccc3[nH]cc(CC(C)C(=O)O)c3c2)nn1
InChIInChI=1S/C17H17N5O2/c1-10(17(23)24)7-13-9-18-15-5-3-12(8-14(13)15)4-6-16-21-19-11(2)20-22-16/h3-6,8-10,18H,7H2,1-2H3,(H,23,24)/b6-4+
InChIKeyHJGCHOCQXDIEOQ-GQCTYLIASA-N
XLogP2.49
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-L-tryptophan, 2
CID 25201460
3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 2772042
L-5-Methyltryptophan
CID 150990
5-Methyl-DL-tryptophan
CID 92852
3-(1H-indol-3-yl)-4-methylpentanoic acid
CID 6486731
7-(3-methylbut-2-enyl)-L-tryptophan
CID 45479458
3-[2-(2-methyl-3-pyridinyl)-1H-indol-5-yl]propanoic acid
CID 142738546
2,5-diiminio-3,4-bis(1H-indol-3-yl)hexanedioate
CID 122391339
(3R)-3-(1H-indol-3-yl)-3-pyridin-4-ylpropanoic acid
CID 1092974
2-[3-(2-phenylethyl)-1H-indol-5-yl]acetic acid
CID 44341152
3-(1H-indol-3-yl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]propanoic acid
CID 52953038
(2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155519845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid (CID 122450359) is 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid is Cc1nnc(/C=C/c2ccc3[nH]cc(CC(C)C(=O)O)c3c2)nn1.
What is the InChIKey of 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is HJGCHOCQXDIEOQ-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10(17(23)24)7-13-9-18-15-5-3-12(8-14(13)15)4-6-16-21-19-11(2)20-22-16/h3-6,8-10,18H,7H2,1-2H3,(H,23,24)/b6-4+.
What are the key properties of 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 122450359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).