2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C29H29N3O4 — CID 46889643

IUPAC2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]ccc23)CC1
InChIInChI=1S/C29H29N3O4/c33-21(18-36-26-9-3-8-25-22(26)10-13-30-25)17-31-14-11-19(12-15-31)16-32-28(34)23-6-1-4-20-5-2-7-24(27(20)23)29(32)35/h1-10,13,19,21,30,33H,11-12,14-18H2
InChIKeyNQDCUSHIGOVWHZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.07
Rot. Bonds7

About 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 46889643) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID46889643
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]ccc23)CC1
InChIInChI=1S/C29H29N3O4/c33-21(18-36-26-9-3-8-25-22(26)10-13-30-25)17-31-14-11-19(12-15-31)16-32-28(34)23-6-1-4-20-5-2-7-24(27(20)23)29(32)35/h1-10,13,19,21,30,33H,11-12,14-18H2
InChIKeyNQDCUSHIGOVWHZ-UHFFFAOYSA-N
XLogP4.07
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 46889643) is 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]ccc23)CC1.
What is the InChIKey of 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is NQDCUSHIGOVWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c33-21(18-36-26-9-3-8-25-22(26)10-13-30-25)17-31-14-11-19(12-15-31)16-32-28(34)23-6-1-4-20-5-2-7-24(27(20)23)29(32)35/h1-10,13,19,21,30,33H,11-12,14-18H2.
What are the key properties of 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 483.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 46889643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).