5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile

C23H25ClN4O2 — CID 70341138

IUPAC5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile
SMILESN#Cc1ccc(N2CCN(CCC3CNc4cc(Cl)ccc43)CC2)c2c1OCCO2
InChIInChI=1S/C23H25ClN4O2/c24-18-2-3-19-17(15-26-20(19)13-18)5-6-27-7-9-28(10-8-27)21-4-1-16(14-25)22-23(21)30-12-11-29-22/h1-4,13,17,26H,5-12,15H2
InChIKeyGXXKFNJJBJXXNN-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.70
Rot. Bonds4

About 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile

5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile (PubChem CID 70341138) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile
PubChem CID70341138
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile
SMILESN#Cc1ccc(N2CCN(CCC3CNc4cc(Cl)ccc43)CC2)c2c1OCCO2
InChIInChI=1S/C23H25ClN4O2/c24-18-2-3-19-17(15-26-20(19)13-18)5-6-27-7-9-28(10-8-27)21-4-1-16(14-25)22-23(21)30-12-11-29-22/h1-4,13,17,26H,5-12,15H2
InChIKeyGXXKFNJJBJXXNN-UHFFFAOYSA-N
XLogP3.70
TPSA60.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile?
The IUPAC name of 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile (CID 70341138) is 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile.
What is the SMILES notation for 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile?
The canonical SMILES for 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile is N#Cc1ccc(N2CCN(CCC3CNc4cc(Cl)ccc43)CC2)c2c1OCCO2.
What is the InChIKey of 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile?
The InChIKey is GXXKFNJJBJXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-18-2-3-19-17(15-26-20(19)13-18)5-6-27-7-9-28(10-8-27)21-4-1-16(14-25)22-23(21)30-12-11-29-22/h1-4,13,17,26H,5-12,15H2.
What are the key properties of 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile?
5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile has a molecular weight of 424.93 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile is sourced from PubChem (CID 70341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).