4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

C21H17F3N2O4 — CID 174857403

IUPAC4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCc1ccc(C(=O)O)cc1C(=O)O.FC(F)(F)C1=NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H9F3N2.C9H8O4/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-4,17H,5-6H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyLDDFBVFNQGWOFM-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.47
Rot. Bonds2

About 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 174857403) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID174857403
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCc1ccc(C(=O)O)cc1C(=O)O.FC(F)(F)C1=NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H9F3N2.C9H8O4/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-4,17H,5-6H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyLDDFBVFNQGWOFM-UHFFFAOYSA-N
XLogP4.47
TPSA102.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 174857403) is 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is Cc1ccc(C(=O)O)cc1C(=O)O.FC(F)(F)C1=NCCc2c1[nH]c1ccccc21.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is LDDFBVFNQGWOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2.C9H8O4/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-4,17H,5-6H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 418.37 g/mol, XLogP of 4.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 174857403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).