(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid

C11H9NO2 — CID 172653201

IUPAC(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid
SMILES[2H]c1c([2H])c([2H])c2c(/C=C/C(=O)O)c[nH]c2c1[2H]
InChIInChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+/i1D,2D,3D,4D
InChIKeyPLVPPLCLBIEYEA-MPQJPZLPSA-N
MW191.22 g/mol
LogP2.27
Rot. Bonds2

About (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid

(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 172653201) has the molecular formula C11H9NO2 and a molecular weight of 191.22 g/mol. Its IUPAC name is (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid
PubChem CID172653201
Molecular FormulaC11H9NO2
Molecular Weight191.22 g/mol
Exact Mass191.09
IUPAC Name(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid
SMILES[2H]c1c([2H])c([2H])c2c(/C=C/C(=O)O)c[nH]c2c1[2H]
InChIInChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+/i1D,2D,3D,4D
InChIKeyPLVPPLCLBIEYEA-MPQJPZLPSA-N
XLogP2.27
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic 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

4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde
CID 101132235
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid
CID 102009729
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
CID 83971109
(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 68634468
(Z)-3-(7-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 83971122
(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
CID 82492862
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82495371

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid (CID 172653201) is (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid is [2H]c1c([2H])c([2H])c2c(/C=C/C(=O)O)c[nH]c2c1[2H].
What is the InChIKey of (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is PLVPPLCLBIEYEA-MPQJPZLPSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+/i1D,2D,3D,4D.
What are the key properties of (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 191.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 172653201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).