4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile

C24H24N4O4 — CID 10203092

IUPAC4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIInChI=1S/C24H24N4O4/c25-14-16-12-19-20(26-16)2-1-3-22(19)30-11-10-28-8-6-17(7-9-28)32-18-4-5-23-21(13-18)27-24(29)15-31-23/h1-5,12-13,17,26H,6-11,15H2,(H,27,29)
InChIKeyJHDGNNDSLXHJLI-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.29
Rot. Bonds6

About 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile

4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile (PubChem CID 10203092) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile
PubChem CID10203092
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIInChI=1S/C24H24N4O4/c25-14-16-12-19-20(26-16)2-1-3-22(19)30-11-10-28-8-6-17(7-9-28)32-18-4-5-23-21(13-18)27-24(29)15-31-23/h1-5,12-13,17,26H,6-11,15H2,(H,27,29)
InChIKeyJHDGNNDSLXHJLI-UHFFFAOYSA-N
XLogP3.29
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile?
The IUPAC name of 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile (CID 10203092) is 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile?
The canonical SMILES for 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile is N#Cc1cc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1.
What is the InChIKey of 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile?
The InChIKey is JHDGNNDSLXHJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c25-14-16-12-19-20(26-16)2-1-3-22(19)30-11-10-28-8-6-17(7-9-28)32-18-4-5-23-21(13-18)27-24(29)15-31-23/h1-5,12-13,17,26H,6-11,15H2,(H,27,29).
What are the key properties of 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile?
4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]piperidin-1-yl]ethoxy]-1H-indole-2-carbonitrile is sourced from PubChem (CID 10203092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).