cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C24H23F3N2O — CID 16722608

IUPACcyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(C1CCCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O/c25-24(26,27)17-11-9-15(10-12-17)22-21-19(18-7-3-4-8-20(18)28-21)13-14-29(22)23(30)16-5-1-2-6-16/h3-4,7-12,16,22,28H,1-2,5-6,13-14H2
InChIKeyQTFGQDYUCSUYLN-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.85
Rot. Bonds2

About cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 16722608) has the molecular formula C24H23F3N2O and a molecular weight of 412.46 g/mol. Its IUPAC name is cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID16722608
Molecular FormulaC24H23F3N2O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namecyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(C1CCCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O/c25-24(26,27)17-11-9-15(10-12-17)22-21-19(18-7-3-4-8-20(18)28-21)13-14-29(22)23(30)16-5-1-2-6-16/h3-4,7-12,16,22,28H,1-2,5-6,13-14H2
InChIKeyQTFGQDYUCSUYLN-UHFFFAOYSA-N
XLogP5.85
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 16722608) is cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(C1CCCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is QTFGQDYUCSUYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O/c25-24(26,27)17-11-9-15(10-12-17)22-21-19(18-7-3-4-8-20(18)28-21)13-14-29(22)23(30)16-5-1-2-6-16/h3-4,7-12,16,22,28H,1-2,5-6,13-14H2.
What are the key properties of cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 412.46 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 16722608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).