[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate

C37H38N2O6 — CID 16745575

IUPAC[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate
SMILESCOC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C37H38N2O6/c1-37(45-36(43)25-13-6-7-14-25)34(41)30-23-39(20-19-26-22-38-31-17-9-8-16-28(26)31)27(15-10-18-32(40)44-2)21-29(30)33(35(37)42)24-11-4-3-5-12-24/h3-5,8-9,11-12,16-17,21-23,25,38H,6-7,10,13-15,18-20H2,1-2H3
InChIKeyRUIGHYROBQVHSE-UHFFFAOYSA-N
MW606.72 g/mol
LogP6.23
Rot. Bonds10

About [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate

[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate (PubChem CID 16745575) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate
PubChem CID16745575
Molecular FormulaC37H38N2O6
Molecular Weight606.72 g/mol
Exact Mass606.27
IUPAC Name[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate
SMILESCOC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C37H38N2O6/c1-37(45-36(43)25-13-6-7-14-25)34(41)30-23-39(20-19-26-22-38-31-17-9-8-16-28(26)31)27(15-10-18-32(40)44-2)21-29(30)33(35(37)42)24-11-4-3-5-12-24/h3-5,8-9,11-12,16-17,21-23,25,38H,6-7,10,13-15,18-20H2,1-2H3
InChIKeyRUIGHYROBQVHSE-UHFFFAOYSA-N
XLogP6.23
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate (CID 16745575) is [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate is COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate?
The InChIKey is RUIGHYROBQVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-37(45-36(43)25-13-6-7-14-25)34(41)30-23-39(20-19-26-22-38-31-17-9-8-16-28(26)31)27(15-10-18-32(40)44-2)21-29(30)33(35(37)42)24-11-4-3-5-12-24/h3-5,8-9,11-12,16-17,21-23,25,38H,6-7,10,13-15,18-20H2,1-2H3.
What are the key properties of [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate?
[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate has a molecular weight of 606.72 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate is sourced from PubChem (CID 16745575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).