ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate

C27H30N4O3 — CID 20696666

IUPACethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C27H30N4O3/c1-2-34-26(32)9-10-30-11-13-31(14-12-30)18-19-7-8-24-21(15-19)17-25(28-24)22-16-20-5-3-4-6-23(20)29-27(22)33/h3-8,15-17,28H,2,9-14,18H2,1H3,(H,29,33)
InChIKeyHKWMWTLJDANORI-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.75
Rot. Bonds7

About ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate

ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 20696666) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID20696666
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C27H30N4O3/c1-2-34-26(32)9-10-30-11-13-31(14-12-30)18-19-7-8-24-21(15-19)17-25(28-24)22-16-20-5-3-4-6-23(20)29-27(22)33/h3-8,15-17,28H,2,9-14,18H2,1H3,(H,29,33)
InChIKeyHKWMWTLJDANORI-UHFFFAOYSA-N
XLogP3.75
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate (CID 20696666) is ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1.
What is the InChIKey of ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is HKWMWTLJDANORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-2-34-26(32)9-10-30-11-13-31(14-12-30)18-19-7-8-24-21(15-19)17-25(28-24)22-16-20-5-3-4-6-23(20)29-27(22)33/h3-8,15-17,28H,2,9-14,18H2,1H3,(H,29,33).
What are the key properties of ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate?
ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 458.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 20696666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).