5-benzo[a]anthracen-1-yloxy-1H-indole

C26H17NO — CID 175235932

IUPAC5-benzo[a]anthracen-1-yloxy-1H-indole
SMILESc1ccc2cc3c(ccc4cccc(Oc5ccc6[nH]ccc6c5)c43)cc2c1
InChIInChI=1S/C26H17NO/c1-2-5-19-16-23-20(14-18(19)4-1)9-8-17-6-3-7-25(26(17)23)28-22-10-11-24-21(15-22)12-13-27-24/h1-16,27H
InChIKeyWGLVUFHBHUWSDK-UHFFFAOYSA-N
MW359.43 g/mol
LogP7.42
Rot. Bonds2

About 5-benzo[a]anthracen-1-yloxy-1H-indole

5-benzo[a]anthracen-1-yloxy-1H-indole (PubChem CID 175235932) has the molecular formula C26H17NO and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-benzo[a]anthracen-1-yloxy-1H-indole.

Molecular Properties

Compound Name5-benzo[a]anthracen-1-yloxy-1H-indole
PubChem CID175235932
Molecular FormulaC26H17NO
Molecular Weight359.43 g/mol
Exact Mass359.13
IUPAC Name5-benzo[a]anthracen-1-yloxy-1H-indole
SMILESc1ccc2cc3c(ccc4cccc(Oc5ccc6[nH]ccc6c5)c43)cc2c1
InChIInChI=1S/C26H17NO/c1-2-5-19-16-23-20(14-18(19)4-1)9-8-17-6-3-7-25(26(17)23)28-22-10-11-24-21(15-22)12-13-27-24/h1-16,27H
InChIKeyWGLVUFHBHUWSDK-UHFFFAOYSA-N
XLogP7.42
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzo[a]anthracen-1-yloxy-1H-indole?
The IUPAC name of 5-benzo[a]anthracen-1-yloxy-1H-indole (CID 175235932) is 5-benzo[a]anthracen-1-yloxy-1H-indole.
What is the SMILES notation for 5-benzo[a]anthracen-1-yloxy-1H-indole?
The canonical SMILES for 5-benzo[a]anthracen-1-yloxy-1H-indole is c1ccc2cc3c(ccc4cccc(Oc5ccc6[nH]ccc6c5)c43)cc2c1.
What is the InChIKey of 5-benzo[a]anthracen-1-yloxy-1H-indole?
The InChIKey is WGLVUFHBHUWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO/c1-2-5-19-16-23-20(14-18(19)4-1)9-8-17-6-3-7-25(26(17)23)28-22-10-11-24-21(15-22)12-13-27-24/h1-16,27H.
What are the key properties of 5-benzo[a]anthracen-1-yloxy-1H-indole?
5-benzo[a]anthracen-1-yloxy-1H-indole has a molecular weight of 359.43 g/mol, XLogP of 7.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[a]anthracen-1-yloxy-1H-indole is sourced from PubChem (CID 175235932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).