9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid

C20H15F3N4O3 — CID 146663322

IUPAC9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid
SMILESNC(=O)CCn1c2ccc(C(=O)O)cc2c2cc(-n3cnc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)17-9-26(10-25-17)12-2-4-16-14(8-12)13-7-11(19(29)30)1-3-15(13)27(16)6-5-18(24)28/h1-4,7-10H,5-6H2,(H2,24,28)(H,29,30)
InChIKeyVULWRMMDRUIJPH-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.57
Rot. Bonds5

About 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid

9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid (PubChem CID 146663322) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid
PubChem CID146663322
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid
SMILESNC(=O)CCn1c2ccc(C(=O)O)cc2c2cc(-n3cnc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)17-9-26(10-25-17)12-2-4-16-14(8-12)13-7-11(19(29)30)1-3-15(13)27(16)6-5-18(24)28/h1-4,7-10H,5-6H2,(H2,24,28)(H,29,30)
InChIKeyVULWRMMDRUIJPH-UHFFFAOYSA-N
XLogP3.57
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid?
The IUPAC name of 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid (CID 146663322) is 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid.
What is the SMILES notation for 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid?
The canonical SMILES for 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid is NC(=O)CCn1c2ccc(C(=O)O)cc2c2cc(-n3cnc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid?
The InChIKey is VULWRMMDRUIJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)17-9-26(10-25-17)12-2-4-16-14(8-12)13-7-11(19(29)30)1-3-15(13)27(16)6-5-18(24)28/h1-4,7-10H,5-6H2,(H2,24,28)(H,29,30).
What are the key properties of 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid?
9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid has a molecular weight of 416.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid is sourced from PubChem (CID 146663322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).