8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione

C19H13NO3 — CID 67881033

IUPAC8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione
SMILESCn1cc(C2=CC(=O)c3cccc(O)c3C2=O)c2ccccc21
InChIInChI=1S/C19H13NO3/c1-20-10-14(11-5-2-3-7-15(11)20)13-9-17(22)12-6-4-8-16(21)18(12)19(13)23/h2-10,21H,1H3
InChIKeyDNJZTHWFJSYIJA-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.35
Rot. Bonds1

About 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione

8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione (PubChem CID 67881033) has the molecular formula C19H13NO3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione
PubChem CID67881033
Molecular FormulaC19H13NO3
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione
SMILESCn1cc(C2=CC(=O)c3cccc(O)c3C2=O)c2ccccc21
InChIInChI=1S/C19H13NO3/c1-20-10-14(11-5-2-3-7-15(11)20)13-9-17(22)12-6-4-8-16(21)18(12)19(13)23/h2-10,21H,1H3
InChIKeyDNJZTHWFJSYIJA-UHFFFAOYSA-N
XLogP3.35
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione?
The IUPAC name of 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione (CID 67881033) is 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione.
What is the SMILES notation for 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione?
The canonical SMILES for 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione is Cn1cc(C2=CC(=O)c3cccc(O)c3C2=O)c2ccccc21.
What is the InChIKey of 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione?
The InChIKey is DNJZTHWFJSYIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3/c1-20-10-14(11-5-2-3-7-15(11)20)13-9-17(22)12-6-4-8-16(21)18(12)19(13)23/h2-10,21H,1H3.
What are the key properties of 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione?
8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione has a molecular weight of 303.32 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione is sourced from PubChem (CID 67881033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).