(2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone

C21H19N3O4 — CID 176847172

IUPAC(2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone
SMILES[2H]c1c(C(=O)c2cnc(-c3c[nH]c4ccccc34)[nH]2)cc(OC)c(OC)c1OC
InChIInChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)/i8D
InChIKeyWQGVHOVEXMOLOK-BNEYPBHNSA-N
MW378.41 g/mol
LogP3.81
Rot. Bonds6

About (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone

(2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone (PubChem CID 176847172) has the molecular formula C21H19N3O4 and a molecular weight of 378.41 g/mol. Its IUPAC name is (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone.

Molecular Properties

Compound Name(2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone
PubChem CID176847172
Molecular FormulaC21H19N3O4
Molecular Weight378.41 g/mol
Exact Mass378.14
IUPAC Name(2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone
SMILES[2H]c1c(C(=O)c2cnc(-c3c[nH]c4ccccc34)[nH]2)cc(OC)c(OC)c1OC
InChIInChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)/i8D
InChIKeyWQGVHOVEXMOLOK-BNEYPBHNSA-N
XLogP3.81
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone?
The IUPAC name of (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone (CID 176847172) is (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone.
What is the SMILES notation for (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone?
The canonical SMILES for (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone is [2H]c1c(C(=O)c2cnc(-c3c[nH]c4ccccc34)[nH]2)cc(OC)c(OC)c1OC.
What is the InChIKey of (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone?
The InChIKey is WQGVHOVEXMOLOK-BNEYPBHNSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)/i8D.
What are the key properties of (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone?
(2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone has a molecular weight of 378.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-deuterio-3,4,5-trimethoxyphenyl)-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]methanone is sourced from PubChem (CID 176847172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).