1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid

C14H11F2N3O2 — CID 63749670

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3nccn3C(F)F)c2c1
InChIInChI=1S/C14H11F2N3O2/c15-14(16)19-6-4-17-12(19)8-18-5-3-9-1-2-10(13(20)21)7-11(9)18/h1-7,14H,8H2,(H,20,21)
InChIKeyYZDPZZROWIMWEZ-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.98
Rot. Bonds4

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid (PubChem CID 63749670) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid
PubChem CID63749670
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3nccn3C(F)F)c2c1
InChIInChI=1S/C14H11F2N3O2/c15-14(16)19-6-4-17-12(19)8-18-5-3-9-1-2-10(13(20)21)7-11(9)18/h1-7,14H,8H2,(H,20,21)
InChIKeyYZDPZZROWIMWEZ-UHFFFAOYSA-N
XLogP2.98
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid (CID 63749670) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid is O=C(O)c1ccc2ccn(Cc3nccn3C(F)F)c2c1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid?
The InChIKey is YZDPZZROWIMWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c15-14(16)19-6-4-17-12(19)8-18-5-3-9-1-2-10(13(20)21)7-11(9)18/h1-7,14H,8H2,(H,20,21).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-6-carboxylic acid is sourced from PubChem (CID 63749670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).