2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione

C20H15ClN2O2 — CID 142721289

IUPAC2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(NCCc2cc3ccccc3[nH]2)C(=O)c2ccccc21
InChIInChI=1S/C20H15ClN2O2/c21-17-18(20(25)15-7-3-2-6-14(15)19(17)24)22-10-9-13-11-12-5-1-4-8-16(12)23-13/h1-8,11,22-23H,9-10H2
InChIKeyWRPBQAWACSUTSP-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.83
Rot. Bonds4

About 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione

2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione (PubChem CID 142721289) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione
PubChem CID142721289
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC Name2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(NCCc2cc3ccccc3[nH]2)C(=O)c2ccccc21
InChIInChI=1S/C20H15ClN2O2/c21-17-18(20(25)15-7-3-2-6-14(15)19(17)24)22-10-9-13-11-12-5-1-4-8-16(12)23-13/h1-8,11,22-23H,9-10H2
InChIKeyWRPBQAWACSUTSP-UHFFFAOYSA-N
XLogP3.83
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione (CID 142721289) is 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione is O=C1C(Cl)=C(NCCc2cc3ccccc3[nH]2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione?
The InChIKey is WRPBQAWACSUTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c21-17-18(20(25)15-7-3-2-6-14(15)19(17)24)22-10-9-13-11-12-5-1-4-8-16(12)23-13/h1-8,11,22-23H,9-10H2.
What are the key properties of 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione?
2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione has a molecular weight of 350.81 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione is sourced from PubChem (CID 142721289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).