1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one

C26H21N3O2 — CID 122197400

IUPAC1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCNCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C26H21N3O2/c30-25-19-9-1-5-17-7-3-11-21(23(17)19)28(25)15-13-27-14-16-29-22-12-4-8-18-6-2-10-20(24(18)22)26(29)31/h1-12,27H,13-16H2
InChIKeyDEAHZFYOUBBDRX-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.20
Rot. Bonds6

About 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one

1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one (PubChem CID 122197400) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one
PubChem CID122197400
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCNCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C26H21N3O2/c30-25-19-9-1-5-17-7-3-11-21(23(17)19)28(25)15-13-27-14-16-29-22-12-4-8-18-6-2-10-20(24(18)22)26(29)31/h1-12,27H,13-16H2
InChIKeyDEAHZFYOUBBDRX-UHFFFAOYSA-N
XLogP4.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one (CID 122197400) is 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CCNCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one?
The InChIKey is DEAHZFYOUBBDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c30-25-19-9-1-5-17-7-3-11-21(23(17)19)28(25)15-13-27-14-16-29-22-12-4-8-18-6-2-10-20(24(18)22)26(29)31/h1-12,27H,13-16H2.
What are the key properties of 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one?
1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one has a molecular weight of 407.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-oxobenzo[cd]indol-1-yl)ethylamino]ethyl]benzo[cd]indol-2-one is sourced from PubChem (CID 122197400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).