N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

C25H23F3N2O — CID 54234845

IUPACN-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc2c(c1)c(CNCc1cccc(C(F)(F)F)c1)cn2Cc1ccccc1
InChIInChI=1S/C25H23F3N2O/c1-31-22-10-11-24-23(13-22)20(17-30(24)16-18-6-3-2-4-7-18)15-29-14-19-8-5-9-21(12-19)25(26,27)28/h2-13,17,29H,14-16H2,1H3
InChIKeyQLUYNFIWYXJWMQ-UHFFFAOYSA-N
MW424.47 g/mol
LogP6.01
Rot. Bonds7

About N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 54234845) has the molecular formula C25H23F3N2O and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID54234845
Molecular FormulaC25H23F3N2O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC NameN-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc2c(c1)c(CNCc1cccc(C(F)(F)F)c1)cn2Cc1ccccc1
InChIInChI=1S/C25H23F3N2O/c1-31-22-10-11-24-23(13-22)20(17-30(24)16-18-6-3-2-4-7-18)15-29-14-19-8-5-9-21(12-19)25(26,27)28/h2-13,17,29H,14-16H2,1H3
InChIKeyQLUYNFIWYXJWMQ-UHFFFAOYSA-N
XLogP6.01
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 54234845) is N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is COc1ccc2c(c1)c(CNCc1cccc(C(F)(F)F)c1)cn2Cc1ccccc1.
What is the InChIKey of N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is QLUYNFIWYXJWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O/c1-31-22-10-11-24-23(13-22)20(17-30(24)16-18-6-3-2-4-7-18)15-29-14-19-8-5-9-21(12-19)25(26,27)28/h2-13,17,29H,14-16H2,1H3.
What are the key properties of N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 424.47 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 54234845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).