3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one

C26H26N5O+ — CID 24916853

IUPAC3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1
InChIInChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)/p+1
InChIKeyJRWKQEATLFJZFB-UHFFFAOYSA-O
MW424.53 g/mol
LogP3.64
Rot. Bonds4

About 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one

3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one (PubChem CID 24916853) has the molecular formula C26H26N5O+ and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one
PubChem CID24916853
Molecular FormulaC26H26N5O+
Molecular Weight424.53 g/mol
Exact Mass424.21
IUPAC Name3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1
InChIInChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)/p+1
InChIKeyJRWKQEATLFJZFB-UHFFFAOYSA-O
XLogP3.64
TPSA81.77 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one?
The IUPAC name of 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one (CID 24916853) is 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one?
The canonical SMILES for 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one is O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1.
What is the InChIKey of 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one?
The InChIKey is JRWKQEATLFJZFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)/p+1.
What are the key properties of 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one?
3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one has a molecular weight of 424.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one is sourced from PubChem (CID 24916853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).