[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C23H26BN5O3 — CID 140755610

IUPAC[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1nnc(-n2c(C)cc3c(COC)cccc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C23H26BN5O3/c1-4-20-22(25-13-16-7-5-9-18(12-16)24(30)31)26-23(28-27-20)29-15(2)11-19-17(14-32-3)8-6-10-21(19)29/h5-12,30-31H,4,13-14H2,1-3H3,(H,25,26,28)
InChIKeyPBKCVFHIJNPIIB-UHFFFAOYSA-N
MW431.31 g/mol
LogP2.12
Rot. Bonds8

About [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755610) has the molecular formula C23H26BN5O3 and a molecular weight of 431.31 g/mol. Its IUPAC name is [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755610
Molecular FormulaC23H26BN5O3
Molecular Weight431.31 g/mol
Exact Mass431.21
IUPAC Name[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1nnc(-n2c(C)cc3c(COC)cccc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C23H26BN5O3/c1-4-20-22(25-13-16-7-5-9-18(12-16)24(30)31)26-23(28-27-20)29-15(2)11-19-17(14-32-3)8-6-10-21(19)29/h5-12,30-31H,4,13-14H2,1-3H3,(H,25,26,28)
InChIKeyPBKCVFHIJNPIIB-UHFFFAOYSA-N
XLogP2.12
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755610) is [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is CCc1nnc(-n2c(C)cc3c(COC)cccc32)nc1NCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is PBKCVFHIJNPIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN5O3/c1-4-20-22(25-13-16-7-5-9-18(12-16)24(30)31)26-23(28-27-20)29-15(2)11-19-17(14-32-3)8-6-10-21(19)29/h5-12,30-31H,4,13-14H2,1-3H3,(H,25,26,28).
What are the key properties of [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 431.31 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).