(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid

C11H11N3O2 — CID 87649532

IUPAC(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
SMILES[H]/N=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H11N3O2/c12-14-10(11(15)16)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,15,16)/b14-12+/t10-/m0/s1
InChIKeyACUCXMBEHJUDOZ-OKQWNRDOSA-N
MW217.23 g/mol
LogP2.19
Rot. Bonds4

About (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid

(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid (PubChem CID 87649532) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
PubChem CID87649532
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
SMILES[H]/N=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H11N3O2/c12-14-10(11(15)16)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,15,16)/b14-12+/t10-/m0/s1
InChIKeyACUCXMBEHJUDOZ-OKQWNRDOSA-N
XLogP2.19
TPSA89.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid (CID 87649532) is (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid is [H]/N=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is ACUCXMBEHJUDOZ-OKQWNRDOSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-14-10(11(15)16)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,15,16)/b14-12+/t10-/m0/s1.
What are the key properties of (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 217.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 87649532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).