[9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone

C29H29N5O — CID 11568878

IUPAC[9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc3c2)CC1
InChIInChI=1S/C29H29N5O/c1-33-14-16-34(17-15-33)29(35)20-10-11-24-27(18-20)32-26-9-5-3-7-23(26)28(24)30-13-12-21-19-31-25-8-4-2-6-22(21)25/h2-11,18-19,31H,12-17H2,1H3,(H,30,32)
InChIKeyHQNJABMDZQFZJM-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.91
Rot. Bonds5

About [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone

[9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 11568878) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID11568878
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name[9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc3c2)CC1
InChIInChI=1S/C29H29N5O/c1-33-14-16-34(17-15-33)29(35)20-10-11-24-27(18-20)32-26-9-5-3-7-23(26)28(24)30-13-12-21-19-31-25-8-4-2-6-22(21)25/h2-11,18-19,31H,12-17H2,1H3,(H,30,32)
InChIKeyHQNJABMDZQFZJM-UHFFFAOYSA-N
XLogP4.91
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 11568878) is [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc3c2)CC1.
What is the InChIKey of [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HQNJABMDZQFZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-33-14-16-34(17-15-33)29(35)20-10-11-24-27(18-20)32-26-9-5-3-7-23(26)28(24)30-13-12-21-19-31-25-8-4-2-6-22(21)25/h2-11,18-19,31H,12-17H2,1H3,(H,30,32).
What are the key properties of [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 463.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11568878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).