3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide

C28H26N4O3 — CID 22909472

IUPAC3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide
SMILESNC(=O)c1ccc2c(C3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)c[nH]c2c1
InChIInChI=1S/C28H26N4O3/c29-26(33)19-7-8-20-23(16-30-24(20)15-19)17-9-11-31(12-10-17)13-14-32-27(34)21-5-1-3-18-4-2-6-22(25(18)21)28(32)35/h1-8,15-17,30H,9-14H2,(H2,29,33)
InChIKeyFZHOQGGVWAGNPS-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.90
Rot. Bonds5

About 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide

3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide (PubChem CID 22909472) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide
PubChem CID22909472
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide
SMILESNC(=O)c1ccc2c(C3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)c[nH]c2c1
InChIInChI=1S/C28H26N4O3/c29-26(33)19-7-8-20-23(16-30-24(20)15-19)17-9-11-31(12-10-17)13-14-32-27(34)21-5-1-3-18-4-2-6-22(25(18)21)28(32)35/h1-8,15-17,30H,9-14H2,(H2,29,33)
InChIKeyFZHOQGGVWAGNPS-UHFFFAOYSA-N
XLogP3.90
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide?
The IUPAC name of 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide (CID 22909472) is 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide is NC(=O)c1ccc2c(C3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)c[nH]c2c1.
What is the InChIKey of 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide?
The InChIKey is FZHOQGGVWAGNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-26(33)19-7-8-20-23(16-30-24(20)15-19)17-9-11-31(12-10-17)13-14-32-27(34)21-5-1-3-18-4-2-6-22(25(18)21)28(32)35/h1-8,15-17,30H,9-14H2,(H2,29,33).
What are the key properties of 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide?
3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperidin-4-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 22909472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).