N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

C20H25F3N4O2 — CID 154884487

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1CN(C)CCc1c(C)[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4.C2HF3O2/c1-12-15(16-7-5-6-8-18(16)19-12)9-10-22(4)11-17-13(2)20-21-14(17)3;3-2(4,5)1(6)7/h5-8,19H,9-11H2,1-4H3,(H,20,21);(H,6,7)
InChIKeyVDSZNDBBOXFEPJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.12
Rot. Bonds5

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 154884487) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID154884487
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1CN(C)CCc1c(C)[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4.C2HF3O2/c1-12-15(16-7-5-6-8-18(16)19-12)9-10-22(4)11-17-13(2)20-21-14(17)3;3-2(4,5)1(6)7/h5-8,19H,9-11H2,1-4H3,(H,20,21);(H,6,7)
InChIKeyVDSZNDBBOXFEPJ-UHFFFAOYSA-N
XLogP4.12
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 154884487) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is Cc1n[nH]c(C)c1CN(C)CCc1c(C)[nH]c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VDSZNDBBOXFEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4.C2HF3O2/c1-12-15(16-7-5-6-8-18(16)19-12)9-10-22(4)11-17-13(2)20-21-14(17)3;3-2(4,5)1(6)7/h5-8,19H,9-11H2,1-4H3,(H,20,21);(H,6,7).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 410.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).