4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole

C25H23F3N2 — CID 162546062

IUPAC4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
SMILESFC(F)(F)c1ccc(CC23CCNC2N(Cc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C25H23F3N2/c26-25(27,28)20-12-10-18(11-13-20)16-24-14-15-29-23(24)30(17-19-6-2-1-3-7-19)22-9-5-4-8-21(22)24/h1-13,23,29H,14-17H2
InChIKeyBBJXTYAPDBAMQQ-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.53
Rot. Bonds4

About 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole

4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole (PubChem CID 162546062) has the molecular formula C25H23F3N2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
PubChem CID162546062
Molecular FormulaC25H23F3N2
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
SMILESFC(F)(F)c1ccc(CC23CCNC2N(Cc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C25H23F3N2/c26-25(27,28)20-12-10-18(11-13-20)16-24-14-15-29-23(24)30(17-19-6-2-1-3-7-19)22-9-5-4-8-21(22)24/h1-13,23,29H,14-17H2
InChIKeyBBJXTYAPDBAMQQ-UHFFFAOYSA-N
XLogP5.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole (CID 162546062) is 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole is FC(F)(F)c1ccc(CC23CCNC2N(Cc2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is BBJXTYAPDBAMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2/c26-25(27,28)20-12-10-18(11-13-20)16-24-14-15-29-23(24)30(17-19-6-2-1-3-7-19)22-9-5-4-8-21(22)24/h1-13,23,29H,14-17H2.
What are the key properties of 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole?
4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 408.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 162546062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).