8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid

C20H20F3NO2 — CID 15944980

IUPAC8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N.C2HF3O2/c1-11(2)12-7-8-17-15(9-12)16-10-13-5-3-4-6-14(13)18(16)19-17;3-2(4,5)1(6)7/h3-9,11,16,18-19H,10H2,1-2H3;(H,6,7)
InChIKeyLIQSVSQIHJDVDB-UHFFFAOYSA-N
MW363.38 g/mol
LogP5.25
Rot. Bonds1

About 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid

8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 15944980) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid
PubChem CID15944980
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N.C2HF3O2/c1-11(2)12-7-8-17-15(9-12)16-10-13-5-3-4-6-14(13)18(16)19-17;3-2(4,5)1(6)7/h3-9,11,16,18-19H,10H2,1-2H3;(H,6,7)
InChIKeyLIQSVSQIHJDVDB-UHFFFAOYSA-N
XLogP5.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_indane(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid (CID 15944980) is 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid is CC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is LIQSVSQIHJDVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N.C2HF3O2/c1-11(2)12-7-8-17-15(9-12)16-10-13-5-3-4-6-14(13)18(16)19-17;3-2(4,5)1(6)7/h3-9,11,16,18-19H,10H2,1-2H3;(H,6,7).
What are the key properties of 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid?
8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 363.38 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-4b,5,9b,10-tetrahydroindeno[1,2-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15944980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).