7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H32N4O3 — CID 42429572

IUPAC7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1c(CNCCc2c[nH]c3ccccc23)cc2cc3c(cc2n1CCN1CCCCC1)OCO3
InChIInChI=1S/C28H32N4O3/c33-28-22(17-29-9-8-20-18-30-24-7-3-2-6-23(20)24)14-21-15-26-27(35-19-34-26)16-25(21)32(28)13-12-31-10-4-1-5-11-31/h2-3,6-7,14-16,18,29-30H,1,4-5,8-13,17,19H2
InChIKeyGQUBQUAYUSZIHE-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.03
Rot. Bonds8

About 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 42429572) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID42429572
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1c(CNCCc2c[nH]c3ccccc23)cc2cc3c(cc2n1CCN1CCCCC1)OCO3
InChIInChI=1S/C28H32N4O3/c33-28-22(17-29-9-8-20-18-30-24-7-3-2-6-23(20)24)14-21-15-26-27(35-19-34-26)16-25(21)32(28)13-12-31-10-4-1-5-11-31/h2-3,6-7,14-16,18,29-30H,1,4-5,8-13,17,19H2
InChIKeyGQUBQUAYUSZIHE-UHFFFAOYSA-N
XLogP4.03
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one 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 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 42429572) is 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1c(CNCCc2c[nH]c3ccccc23)cc2cc3c(cc2n1CCN1CCCCC1)OCO3.
What is the InChIKey of 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is GQUBQUAYUSZIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c33-28-22(17-29-9-8-20-18-30-24-7-3-2-6-23(20)24)14-21-15-26-27(35-19-34-26)16-25(21)32(28)13-12-31-10-4-1-5-11-31/h2-3,6-7,14-16,18,29-30H,1,4-5,8-13,17,19H2.
What are the key properties of 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 472.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1H-indol-3-yl)ethylamino]methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 42429572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).