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

C18H10ClNO2 — CID 155681724

IUPAC2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione
SMILESO=C1C=C(c2c[nH]c3cccc(Cl)c23)C(=O)c2ccccc21
InChIInChI=1S/C18H10ClNO2/c19-14-6-3-7-15-17(14)13(9-20-15)12-8-16(21)10-4-1-2-5-11(10)18(12)22/h1-9,20H
InChIKeyIELDZAYCDWSEFQ-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.28
Rot. Bonds1

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

2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione (PubChem CID 155681724) has the molecular formula C18H10ClNO2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione
PubChem CID155681724
Molecular FormulaC18H10ClNO2
Molecular Weight307.74 g/mol
Exact Mass307.04
IUPAC Name2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione
SMILESO=C1C=C(c2c[nH]c3cccc(Cl)c23)C(=O)c2ccccc21
InChIInChI=1S/C18H10ClNO2/c19-14-6-3-7-15-17(14)13(9-20-15)12-8-16(21)10-4-1-2-5-11(10)18(12)22/h1-9,20H
InChIKeyIELDZAYCDWSEFQ-UHFFFAOYSA-N
XLogP4.28
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione (CID 155681724) is 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione is O=C1C=C(c2c[nH]c3cccc(Cl)c23)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione?
The InChIKey is IELDZAYCDWSEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClNO2/c19-14-6-3-7-15-17(14)13(9-20-15)12-8-16(21)10-4-1-2-5-11(10)18(12)22/h1-9,20H.
What are the key properties of 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione?
2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione has a molecular weight of 307.74 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1H-indol-3-yl)naphthalene-1,4-dione is sourced from PubChem (CID 155681724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).