[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium

C21H23N6O4S+ — CID 123732972

IUPAC[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium
SMILESCNc1cc2c(C)c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](C)(O)O)c3)ccc2[nH]1
InChIInChI=1S/C21H22N6O4S/c1-11-15(4-5-17-16(11)9-18(22-2)23-17)12-6-13(8-14(7-12)27(3,30)31)20-24-21(26-25-20)32-10-19(28)29/h4-9,22-23,30-31H,10H2,1-3H3,(H-,24,25,26,28,29)/p+1
InChIKeyFXNHQPHWURGLAC-UHFFFAOYSA-O
MW455.52 g/mol
LogP3.86
Rot. Bonds7

About [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium

[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium (PubChem CID 123732972) has the molecular formula C21H23N6O4S+ and a molecular weight of 455.52 g/mol. Its IUPAC name is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium.

Molecular Properties

Compound Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium
PubChem CID123732972
Molecular FormulaC21H23N6O4S+
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium
SMILESCNc1cc2c(C)c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](C)(O)O)c3)ccc2[nH]1
InChIInChI=1S/C21H22N6O4S/c1-11-15(4-5-17-16(11)9-18(22-2)23-17)12-6-13(8-14(7-12)27(3,30)31)20-24-21(26-25-20)32-10-19(28)29/h4-9,22-23,30-31H,10H2,1-3H3,(H-,24,25,26,28,29)/p+1
InChIKeyFXNHQPHWURGLAC-UHFFFAOYSA-O
XLogP3.86
TPSA147.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium?
The IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium (CID 123732972) is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium.
What is the SMILES notation for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium?
The canonical SMILES for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium is CNc1cc2c(C)c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](C)(O)O)c3)ccc2[nH]1.
What is the InChIKey of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium?
The InChIKey is FXNHQPHWURGLAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N6O4S/c1-11-15(4-5-17-16(11)9-18(22-2)23-17)12-6-13(8-14(7-12)27(3,30)31)20-24-21(26-25-20)32-10-19(28)29/h4-9,22-23,30-31H,10H2,1-3H3,(H-,24,25,26,28,29)/p+1.
What are the key properties of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium?
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium has a molecular weight of 455.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-methyl-2-(methylamino)-1H-indol-5-yl]phenyl]-dihydroxy-methylazanium is sourced from PubChem (CID 123732972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).