phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone

C29H19NO — CID 11361489

IUPACphenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccc(C#Cc3ccccc3)cc12
InChIInChI=1S/C29H19NO/c31-29(24-14-8-3-9-15-24)27-25-20-22(17-16-21-10-4-1-5-11-21)18-19-26(25)30-28(27)23-12-6-2-7-13-23/h1-15,18-20,30H
InChIKeyMCSSBEAUEMXLBH-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.47
Rot. Bonds3

About phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone

phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone (PubChem CID 11361489) has the molecular formula C29H19NO and a molecular weight of 397.48 g/mol. Its IUPAC name is phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone
PubChem CID11361489
Molecular FormulaC29H19NO
Molecular Weight397.48 g/mol
Exact Mass397.15
IUPAC Namephenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccc(C#Cc3ccccc3)cc12
InChIInChI=1S/C29H19NO/c31-29(24-14-8-3-9-15-24)27-25-20-22(17-16-21-10-4-1-5-11-21)18-19-26(25)30-28(27)23-12-6-2-7-13-23/h1-15,18-20,30H
InChIKeyMCSSBEAUEMXLBH-UHFFFAOYSA-N
XLogP6.47
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone?
The IUPAC name of phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone (CID 11361489) is phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone.
What is the SMILES notation for phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone?
The canonical SMILES for phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone is O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccc(C#Cc3ccccc3)cc12.
What is the InChIKey of phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone?
The InChIKey is MCSSBEAUEMXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO/c31-29(24-14-8-3-9-15-24)27-25-20-22(17-16-21-10-4-1-5-11-21)18-19-26(25)30-28(27)23-12-6-2-7-13-23/h1-15,18-20,30H.
What are the key properties of phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone?
phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-phenyl-5-(2-phenylethynyl)-1H-indol-3-yl]methanone is sourced from PubChem (CID 11361489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).