2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole

C25H24F3N — CID 134590402

IUPAC2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole
SMILESCc1ccc2c(c1)C1C3C=CC=CC3C(C)C1N2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3N/c1-15-11-12-22-20(13-15)23-19-9-5-4-8-18(19)16(2)24(23)29(22)14-17-7-3-6-10-21(17)25(26,27)28/h3-13,16,18-19,23-24H,14H2,1-2H3
InChIKeyPYCHEEGTVWXPNQ-UHFFFAOYSA-N
MW395.47 g/mol
LogP6.49
Rot. Bonds2

About 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole

2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole (PubChem CID 134590402) has the molecular formula C25H24F3N and a molecular weight of 395.47 g/mol. Its IUPAC name is 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole.

Molecular Properties

Compound Name2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole
PubChem CID134590402
Molecular FormulaC25H24F3N
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole
SMILESCc1ccc2c(c1)C1C3C=CC=CC3C(C)C1N2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3N/c1-15-11-12-22-20(13-15)23-19-9-5-4-8-18(19)16(2)24(23)29(22)14-17-7-3-6-10-21(17)25(26,27)28/h3-13,16,18-19,23-24H,14H2,1-2H3
InChIKeyPYCHEEGTVWXPNQ-UHFFFAOYSA-N
XLogP6.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole?
The IUPAC name of 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole (CID 134590402) is 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole.
What is the SMILES notation for 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole?
The canonical SMILES for 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole is Cc1ccc2c(c1)C1C3C=CC=CC3C(C)C1N2Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole?
The InChIKey is PYCHEEGTVWXPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N/c1-15-11-12-22-20(13-15)23-19-9-5-4-8-18(19)16(2)24(23)29(22)14-17-7-3-6-10-21(17)25(26,27)28/h3-13,16,18-19,23-24H,14H2,1-2H3.
What are the key properties of 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole?
2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole has a molecular weight of 395.47 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b]indole is sourced from PubChem (CID 134590402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).