[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C20H21BN6O3 — CID 140755798

IUPAC[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCC1Cc2c(C(N)=O)cccc2N1c1nncc(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C20H21BN6O3/c1-12-8-16-15(19(22)28)6-3-7-17(16)27(12)20-25-18(11-24-26-20)23-10-13-4-2-5-14(9-13)21(29)30/h2-7,9,11-12,29-30H,8,10H2,1H3,(H2,22,28)(H,23,25,26)
InChIKeyXPWYSWJKSOZUCU-UHFFFAOYSA-N
MW404.24 g/mol
LogP0.35
Rot. Bonds6

About [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755798) has the molecular formula C20H21BN6O3 and a molecular weight of 404.24 g/mol. Its IUPAC name is [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755798
Molecular FormulaC20H21BN6O3
Molecular Weight404.24 g/mol
Exact Mass404.18
IUPAC Name[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCC1Cc2c(C(N)=O)cccc2N1c1nncc(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C20H21BN6O3/c1-12-8-16-15(19(22)28)6-3-7-17(16)27(12)20-25-18(11-24-26-20)23-10-13-4-2-5-14(9-13)21(29)30/h2-7,9,11-12,29-30H,8,10H2,1H3,(H2,22,28)(H,23,25,26)
InChIKeyXPWYSWJKSOZUCU-UHFFFAOYSA-N
XLogP0.35
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755718
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206213
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205924
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205993
[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205955
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205380
[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206207
1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947003
N-[2-(3-chlorophenyl)ethyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-amine
CID 112961100
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205242
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205562

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755798) is [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cccc2N1c1nncc(NCc2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is XPWYSWJKSOZUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN6O3/c1-12-8-16-15(19(22)28)6-3-7-17(16)27(12)20-25-18(11-24-26-20)23-10-13-4-2-5-14(9-13)21(29)30/h2-7,9,11-12,29-30H,8,10H2,1H3,(H2,22,28)(H,23,25,26).
What are the key properties of [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 404.24 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).