4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

C18H11F4N3O3 — CID 157037216

IUPAC4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(OC(F)(F)F)cc3F)c2n1
InChIInChI=1S/C18H11F4N3O3/c1-24-8-12-11-6-9(17(26)27)2-4-14(11)25(16(12)23-24)15-5-3-10(7-13(15)19)28-18(20,21)22/h2-8H,1H3,(H,26,27)
InChIKeyDHYYXQBEXNFZKF-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.25
Rot. Bonds3

About 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037216) has the molecular formula C18H11F4N3O3 and a molecular weight of 393.30 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037216
Molecular FormulaC18H11F4N3O3
Molecular Weight393.30 g/mol
Exact Mass393.07
IUPAC Name4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(OC(F)(F)F)cc3F)c2n1
InChIInChI=1S/C18H11F4N3O3/c1-24-8-12-11-6-9(17(26)27)2-4-14(11)25(16(12)23-24)15-5-3-10(7-13(15)19)28-18(20,21)22/h2-8H,1H3,(H,26,27)
InChIKeyDHYYXQBEXNFZKF-UHFFFAOYSA-N
XLogP4.25
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037216) is 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(OC(F)(F)F)cc3F)c2n1.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is DHYYXQBEXNFZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O3/c1-24-8-12-11-6-9(17(26)27)2-4-14(11)25(16(12)23-24)15-5-3-10(7-13(15)19)28-18(20,21)22/h2-8H,1H3,(H,26,27).
What are the key properties of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 393.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).