2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole

C33H21NO — CID 59390322

IUPAC2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole
SMILESCn1c(-c2cc3ccc4ccc(-c5cc6ccccc6o5)c5ccc(c2)c3c45)cc2ccccc21
InChIInChI=1S/C33H21NO/c1-34-28-8-4-2-6-21(28)18-29(34)25-16-23-11-10-20-12-14-26(27-15-13-24(17-25)32(23)33(20)27)31-19-22-7-3-5-9-30(22)35-31/h2-19H,1H3
InChIKeyNIIIXDALIFMDFO-UHFFFAOYSA-N
MW447.54 g/mol
LogP9.16
Rot. Bonds2

About 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole

2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole (PubChem CID 59390322) has the molecular formula C33H21NO and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole
PubChem CID59390322
Molecular FormulaC33H21NO
Molecular Weight447.54 g/mol
Exact Mass447.16
IUPAC Name2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole
SMILESCn1c(-c2cc3ccc4ccc(-c5cc6ccccc6o5)c5ccc(c2)c3c45)cc2ccccc21
InChIInChI=1S/C33H21NO/c1-34-28-8-4-2-6-21(28)18-29(34)25-16-23-11-10-20-12-14-26(27-15-13-24(17-25)32(23)33(20)27)31-19-22-7-3-5-9-30(22)35-31/h2-19H,1H3
InChIKeyNIIIXDALIFMDFO-UHFFFAOYSA-N
XLogP9.16
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole (CID 59390322) is 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole is Cn1c(-c2cc3ccc4ccc(-c5cc6ccccc6o5)c5ccc(c2)c3c45)cc2ccccc21.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole?
The InChIKey is NIIIXDALIFMDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NO/c1-34-28-8-4-2-6-21(28)18-29(34)25-16-23-11-10-20-12-14-26(27-15-13-24(17-25)32(23)33(20)27)31-19-22-7-3-5-9-30(22)35-31/h2-19H,1H3.
What are the key properties of 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole?
2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole has a molecular weight of 447.54 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)pyren-2-yl]-1-methylindole is sourced from PubChem (CID 59390322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).