(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid

C15H16N4O2 — CID 172529051

IUPAC(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
SMILESCn1ccc(-c2cccc3c(C[C@H](N)C(=O)O)c[nH]c23)n1
InChIInChI=1S/C15H16N4O2/c1-19-6-5-13(18-19)11-4-2-3-10-9(8-17-14(10)11)7-12(16)15(20)21/h2-6,8,12,17H,7,16H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyVTEWINCZXBISPE-LBPRGKRZSA-N
MW284.32 g/mol
LogP1.52
Rot. Bonds4

About (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid (PubChem CID 172529051) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
PubChem CID172529051
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
SMILESCn1ccc(-c2cccc3c(C[C@H](N)C(=O)O)c[nH]c23)n1
InChIInChI=1S/C15H16N4O2/c1-19-6-5-13(18-19)11-4-2-3-10-9(8-17-14(10)11)7-12(16)15(20)21/h2-6,8,12,17H,7,16H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyVTEWINCZXBISPE-LBPRGKRZSA-N
XLogP1.52
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid (CID 172529051) is (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid is Cn1ccc(-c2cccc3c(C[C@H](N)C(=O)O)c[nH]c23)n1.
What is the InChIKey of (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid?
The InChIKey is VTEWINCZXBISPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-19-6-5-13(18-19)11-4-2-3-10-9(8-17-14(10)11)7-12(16)15(20)21/h2-6,8,12,17H,7,16H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 172529051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).