5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

C22H28Cl2N4O3 — CID 118951045

IUPAC5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCNCC1)n2C.Cl.Cl
InChIInChI=1S/C22H26N4O3.2ClH/c1-3-14-12-18(22(28)29)21(27)24-20(14)15-4-5-19-16(10-15)11-17(25(19)2)13-26-8-6-23-7-9-26;;/h4-5,10-12,23H,3,6-9,13H2,1-2H3,(H,24,27)(H,28,29);2*1H
InChIKeyDXUSATSTIOUVAN-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.04
Rot. Bonds5

About 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 118951045) has the molecular formula C22H28Cl2N4O3 and a molecular weight of 467.40 g/mol. Its IUPAC name is 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
PubChem CID118951045
Molecular FormulaC22H28Cl2N4O3
Molecular Weight467.40 g/mol
Exact Mass466.15
IUPAC Name5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCNCC1)n2C.Cl.Cl
InChIInChI=1S/C22H26N4O3.2ClH/c1-3-14-12-18(22(28)29)21(27)24-20(14)15-4-5-19-16(10-15)11-17(25(19)2)13-26-8-6-23-7-9-26;;/h4-5,10-12,23H,3,6-9,13H2,1-2H3,(H,24,27)(H,28,29);2*1H
InChIKeyDXUSATSTIOUVAN-UHFFFAOYSA-N
XLogP3.04
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (CID 118951045) is 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCNCC1)n2C.Cl.Cl.
What is the InChIKey of 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is DXUSATSTIOUVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.2ClH/c1-3-14-12-18(22(28)29)21(27)24-20(14)15-4-5-19-16(10-15)11-17(25(19)2)13-26-8-6-23-7-9-26;;/h4-5,10-12,23H,3,6-9,13H2,1-2H3,(H,24,27)(H,28,29);2*1H.
What are the key properties of 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?
5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 467.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[1-methyl-2-(piperazin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 118951045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).