N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine

C23H25FN4O — CID 46999239

IUPACN-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine
SMILESCOCc1cc(CNCc2c(C)n(Cc3ccccc3F)c3ccccc23)n[nH]1
InChIInChI=1S/C23H25FN4O/c1-16-21(13-25-12-18-11-19(15-29-2)27-26-18)20-8-4-6-10-23(20)28(16)14-17-7-3-5-9-22(17)24/h3-11,25H,12-15H2,1-2H3,(H,26,27)
InChIKeyQIZKLOSZLMJZNG-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.30
Rot. Bonds8

About N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine

N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine (PubChem CID 46999239) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine
PubChem CID46999239
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine
SMILESCOCc1cc(CNCc2c(C)n(Cc3ccccc3F)c3ccccc23)n[nH]1
InChIInChI=1S/C23H25FN4O/c1-16-21(13-25-12-18-11-19(15-29-2)27-26-18)20-8-4-6-10-23(20)28(16)14-17-7-3-5-9-22(17)24/h3-11,25H,12-15H2,1-2H3,(H,26,27)
InChIKeyQIZKLOSZLMJZNG-UHFFFAOYSA-N
XLogP4.30
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine (CID 46999239) is N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine is COCc1cc(CNCc2c(C)n(Cc3ccccc3F)c3ccccc23)n[nH]1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine?
The InChIKey is QIZKLOSZLMJZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-16-21(13-25-12-18-11-19(15-29-2)27-26-18)20-8-4-6-10-23(20)28(16)14-17-7-3-5-9-22(17)24/h3-11,25H,12-15H2,1-2H3,(H,26,27).
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine?
N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine has a molecular weight of 392.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine is sourced from PubChem (CID 46999239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).