[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C28H22N2O2 — CID 118705915

IUPAC[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1ccc(-c2ccc(-c3ccccc3)cc2)o1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C28H22N2O2/c31-28(30-17-16-23-22-8-4-5-9-24(22)29-25(23)18-30)27-15-14-26(32-27)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-15,29H,16-18H2
InChIKeyYOLYWOUGECUGPI-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.29
Rot. Bonds3

About [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 118705915) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID118705915
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1ccc(-c2ccc(-c3ccccc3)cc2)o1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C28H22N2O2/c31-28(30-17-16-23-22-8-4-5-9-24(22)29-25(23)18-30)27-15-14-26(32-27)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-15,29H,16-18H2
InChIKeyYOLYWOUGECUGPI-UHFFFAOYSA-N
XLogP6.29
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 118705915) is [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is O=C(c1ccc(-c2ccc(-c3ccccc3)cc2)o1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is YOLYWOUGECUGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2/c31-28(30-17-16-23-22-8-4-5-9-24(22)29-25(23)18-30)27-15-14-26(32-27)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-15,29H,16-18H2.
What are the key properties of [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 418.50 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 118705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).