(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

C14H16I2N2O2 — CID 76764121

IUPAC(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@H](Cc1c[nH]c2cc(I)c(I)cc12)C(=O)[O-]
InChIInChI=1S/C14H16I2N2O2/c1-18(2,3)13(14(19)20)4-8-7-17-12-6-11(16)10(15)5-9(8)12/h5-7,13,17H,4H2,1-3H3/t13-/m1/s1
InChIKeyAAQRZBVHHHZEHA-CYBMUJFWSA-N
MW498.10 g/mol
LogP1.74
Rot. Bonds4

About (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate (PubChem CID 76764121) has the molecular formula C14H16I2N2O2 and a molecular weight of 498.10 g/mol. Its IUPAC name is (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
PubChem CID76764121
Molecular FormulaC14H16I2N2O2
Molecular Weight498.10 g/mol
Exact Mass497.93
IUPAC Name(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@H](Cc1c[nH]c2cc(I)c(I)cc12)C(=O)[O-]
InChIInChI=1S/C14H16I2N2O2/c1-18(2,3)13(14(19)20)4-8-7-17-12-6-11(16)10(15)5-9(8)12/h5-7,13,17H,4H2,1-3H3/t13-/m1/s1
InChIKeyAAQRZBVHHHZEHA-CYBMUJFWSA-N
XLogP1.74
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.10
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate 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

[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium
CID 11783636
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513
[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 19003130
[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 101453989
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
CID 121353891
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 53251114
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
6-bromo-5-iodo-1H-indole-3-carboxylic acid
CID 126970262
(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
CID 177273359

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
The IUPAC name of (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate (CID 76764121) is (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)[C@H](Cc1c[nH]c2cc(I)c(I)cc12)C(=O)[O-].
What is the InChIKey of (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
The InChIKey is AAQRZBVHHHZEHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16I2N2O2/c1-18(2,3)13(14(19)20)4-8-7-17-12-6-11(16)10(15)5-9(8)12/h5-7,13,17H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate has a molecular weight of 498.10 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 76764121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).