[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium

C17H24N3O3+ — CID 9281123

IUPAC[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H23N3O3/c1-11-6-7-13-12(8-11)15(22)16(23)20(13)10-19(5)9-14(21)18-17(2,3)4/h6-8H,9-10H2,1-5H3,(H,18,21)/p+1
InChIKeyVAIQCZJFOXEZCI-UHFFFAOYSA-O
MW318.40 g/mol
LogP-0.09
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium

[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium (PubChem CID 9281123) has the molecular formula C17H24N3O3+ and a molecular weight of 318.40 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium
PubChem CID9281123
Molecular FormulaC17H24N3O3+
Molecular Weight318.40 g/mol
Exact Mass318.18
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H23N3O3/c1-11-6-7-13-12(8-11)15(22)16(23)20(13)10-19(5)9-14(21)18-17(2,3)4/h6-8H,9-10H2,1-5H3,(H,18,21)/p+1
InChIKeyVAIQCZJFOXEZCI-UHFFFAOYSA-O
XLogP-0.09
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium (CID 9281123) is [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium is Cc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium?
The InChIKey is VAIQCZJFOXEZCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O3/c1-11-6-7-13-12(8-11)15(22)16(23)20(13)10-19(5)9-14(21)18-17(2,3)4/h6-8H,9-10H2,1-5H3,(H,18,21)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium?
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium has a molecular weight of 318.40 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium is sourced from PubChem (CID 9281123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).