(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

C22H24N5O2+ — CID 9285141

IUPAC(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H23N5O2/c1-4-16-5-10-20-19(11-16)21(28)22(29)26(20)14-25(3)15(2)17-6-8-18(9-7-17)27-13-23-12-24-27/h5-13,15H,4,14H2,1-3H3/p+1/t15-/m0/s1
InChIKeyAOOGDHSORPFVAS-HNNXBMFYSA-O
MW390.47 g/mol
LogP1.59
Rot. Bonds6

About (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (PubChem CID 9285141) has the molecular formula C22H24N5O2+ and a molecular weight of 390.47 g/mol. Its IUPAC name is (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
PubChem CID9285141
Molecular FormulaC22H24N5O2+
Molecular Weight390.47 g/mol
Exact Mass390.19
IUPAC Name(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H23N5O2/c1-4-16-5-10-20-19(11-16)21(28)22(29)26(20)14-25(3)15(2)17-6-8-18(9-7-17)27-13-23-12-24-27/h5-13,15H,4,14H2,1-3H3/p+1/t15-/m0/s1
InChIKeyAOOGDHSORPFVAS-HNNXBMFYSA-O
XLogP1.59
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The IUPAC name of (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (CID 9285141) is (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.
What is the SMILES notation for (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The canonical SMILES for (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is CCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)[C@@H](C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The InChIKey is AOOGDHSORPFVAS-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H23N5O2/c1-4-16-5-10-20-19(11-16)21(28)22(29)26(20)14-25(3)15(2)17-6-8-18(9-7-17)27-13-23-12-24-27/h5-13,15H,4,14H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium has a molecular weight of 390.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is sourced from PubChem (CID 9285141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).