4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid

C16H15Cl2N3O4 — CID 91932179

IUPAC4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)n1c(O)cn(Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)c1=O
InChIInChI=1S/C16H15Cl2N3O4/c1-7(2)21-12(22)6-20(16(21)25)5-9-13-10(18)3-8(17)4-11(13)19-14(9)15(23)24/h3-4,6-7,19,22H,5H2,1-2H3,(H,23,24)
InChIKeyHQJDVRHZORVGDX-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.47
Rot. Bonds4

About 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid (PubChem CID 91932179) has the molecular formula C16H15Cl2N3O4 and a molecular weight of 384.22 g/mol. Its IUPAC name is 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid
PubChem CID91932179
Molecular FormulaC16H15Cl2N3O4
Molecular Weight384.22 g/mol
Exact Mass383.04
IUPAC Name4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)n1c(O)cn(Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)c1=O
InChIInChI=1S/C16H15Cl2N3O4/c1-7(2)21-12(22)6-20(16(21)25)5-9-13-10(18)3-8(17)4-11(13)19-14(9)15(23)24/h3-4,6-7,19,22H,5H2,1-2H3,(H,23,24)
InChIKeyHQJDVRHZORVGDX-UHFFFAOYSA-N
XLogP3.47
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid (CID 91932179) is 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid is CC(C)n1c(O)cn(Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)c1=O.
What is the InChIKey of 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is HQJDVRHZORVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4/c1-7(2)21-12(22)6-20(16(21)25)5-9-13-10(18)3-8(17)4-11(13)19-14(9)15(23)24/h3-4,6-7,19,22H,5H2,1-2H3,(H,23,24).
What are the key properties of 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 384.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 91932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).