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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-hydroxypiperidin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 21393697
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
3-(1-methylpiperidin-4-yl)-1H-indole-5-carboxamide
CID 19987271
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide
CID 2880442
3-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxamide
CID 19786736
2-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2930106
1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one
CID 15646709
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
2-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2906411
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139

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).