4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

C27H27N3O2 — CID 173114284

IUPAC4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(C#CC=CCO)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21
InChIInChI=1S/C27H27N3O2/c31-14-6-1-3-7-20-9-10-22(26-23(20)17-28-27(26)32)25-16-21-15-19(8-11-24(21)29-25)18-30-12-4-2-5-13-30/h1,6,8-11,15-16,29,31H,2,4-5,12-14,17-18H2,(H,28,32)
InChIKeyVDJNOVIESIEKKS-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.96
Rot. Bonds4

About 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 173114284) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
PubChem CID173114284
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(C#CC=CCO)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21
InChIInChI=1S/C27H27N3O2/c31-14-6-1-3-7-20-9-10-22(26-23(20)17-28-27(26)32)25-16-21-15-19(8-11-24(21)29-25)18-30-12-4-2-5-13-30/h1,6,8-11,15-16,29,31H,2,4-5,12-14,17-18H2,(H,28,32)
InChIKeyVDJNOVIESIEKKS-UHFFFAOYSA-N
XLogP3.96
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (CID 173114284) is 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2c(C#CC=CCO)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21.
What is the InChIKey of 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is VDJNOVIESIEKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-14-6-1-3-7-20-9-10-22(26-23(20)17-28-27(26)32)25-16-21-15-19(8-11-24(21)29-25)18-30-12-4-2-5-13-30/h1,6,8-11,15-16,29,31H,2,4-5,12-14,17-18H2,(H,28,32).
What are the key properties of 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 425.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 173114284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).