7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

C25H30N4O2 — CID 16666911

IUPAC7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESCCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1
InChIInChI=1S/C25H30N4O2/c1-2-28-10-12-29(13-11-28)9-4-14-31-20-7-8-22-19(15-20)16-23(27-22)21-6-3-5-18-17-26-25(30)24(18)21/h3,5-8,15-16,27H,2,4,9-14,17H2,1H3,(H,26,30)
InChIKeyYUDPJZYRAIXXMD-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.48
Rot. Bonds7

About 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 16666911) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
PubChem CID16666911
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESCCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1
InChIInChI=1S/C25H30N4O2/c1-2-28-10-12-29(13-11-28)9-4-14-31-20-7-8-22-19(15-20)16-23(27-22)21-6-3-5-18-17-26-25(30)24(18)21/h3,5-8,15-16,27H,2,4,9-14,17H2,1H3,(H,26,30)
InChIKeyYUDPJZYRAIXXMD-UHFFFAOYSA-N
XLogP3.48
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (CID 16666911) is 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is CCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1.
What is the InChIKey of 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is YUDPJZYRAIXXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-2-28-10-12-29(13-11-28)9-4-14-31-20-7-8-22-19(15-20)16-23(27-22)21-6-3-5-18-17-26-25(30)24(18)21/h3,5-8,15-16,27H,2,4,9-14,17H2,1H3,(H,26,30).
What are the key properties of 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 418.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 16666911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).