4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium

C22H24N3O3+ — CID 163972414

IUPAC4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium
SMILESC#[N+]CCCCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)cc3CC)ccc2n1C
InChIInChI=1S/C22H23N3O3/c1-4-14-13-18(22(27)28)21(26)24-20(14)15-8-9-19-16(11-15)12-17(25(19)3)7-5-6-10-23-2/h2,8-9,11-13H,4-7,10H2,1,3H3,(H-,24,26,27,28)/p+1
InChIKeyWVGLWMVXORSCIS-UHFFFAOYSA-O
MW378.45 g/mol
LogP4.08
Rot. Bonds7

About 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium

4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium (PubChem CID 163972414) has the molecular formula C22H24N3O3+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium.

Molecular Properties

Compound Name4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium
PubChem CID163972414
Molecular FormulaC22H24N3O3+
Molecular Weight378.45 g/mol
Exact Mass378.18
IUPAC Name4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium
SMILESC#[N+]CCCCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)cc3CC)ccc2n1C
InChIInChI=1S/C22H23N3O3/c1-4-14-13-18(22(27)28)21(26)24-20(14)15-8-9-19-16(11-15)12-17(25(19)3)7-5-6-10-23-2/h2,8-9,11-13H,4-7,10H2,1,3H3,(H-,24,26,27,28)/p+1
InChIKeyWVGLWMVXORSCIS-UHFFFAOYSA-O
XLogP4.08
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium?
The IUPAC name of 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium (CID 163972414) is 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium.
What is the SMILES notation for 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium?
The canonical SMILES for 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium is C#[N+]CCCCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)cc3CC)ccc2n1C.
What is the InChIKey of 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium?
The InChIKey is WVGLWMVXORSCIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O3/c1-4-14-13-18(22(27)28)21(26)24-20(14)15-8-9-19-16(11-15)12-17(25(19)3)7-5-6-10-23-2/h2,8-9,11-13H,4-7,10H2,1,3H3,(H-,24,26,27,28)/p+1.
What are the key properties of 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium?
4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium has a molecular weight of 378.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)-1-methylindol-2-yl]butyl-methylidyneazanium is sourced from PubChem (CID 163972414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).