5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C26H35N3O4 — CID 71284753

IUPAC5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCCCCCCCNCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3CC)ccc2n1C
InChIInChI=1S/C26H35N3O4/c1-4-6-7-8-9-10-13-27-16-19-15-18-14-17(11-12-21(18)29(19)3)23-20(5-2)24(30)22(26(32)33)25(31)28-23/h11-12,14-15,27H,4-10,13,16H2,1-3H3,(H,32,33)(H2,28,30,31)
InChIKeyLKTDBYFGLDZBCG-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.95
Rot. Bonds12

About 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284753) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284753
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCCCCCCCNCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3CC)ccc2n1C
InChIInChI=1S/C26H35N3O4/c1-4-6-7-8-9-10-13-27-16-19-15-18-14-17(11-12-21(18)29(19)3)23-20(5-2)24(30)22(26(32)33)25(31)28-23/h11-12,14-15,27H,4-10,13,16H2,1-3H3,(H,32,33)(H2,28,30,31)
InChIKeyLKTDBYFGLDZBCG-UHFFFAOYSA-N
XLogP4.95
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284753) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCCCCCCCNCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3CC)ccc2n1C.
What is the InChIKey of 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is LKTDBYFGLDZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-4-6-7-8-9-10-13-27-16-19-15-18-14-17(11-12-21(18)29(19)3)23-20(5-2)24(30)22(26(32)33)25(31)28-23/h11-12,14-15,27H,4-10,13,16H2,1-3H3,(H,32,33)(H2,28,30,31).
What are the key properties of 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).