2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole

C25H21N — CID 50923059

IUPAC2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole
SMILESC#CC(CC)(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C25H21N/c1-3-25(4-2,20-15-9-6-10-16-20)23-21-17-11-12-18-22(21)26-24(23)19-13-7-5-8-14-19/h1,5-18,26H,4H2,2H3
InChIKeyYPKYFHQGBINMOZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP6.16
Rot. Bonds4

About 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole

2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole (PubChem CID 50923059) has the molecular formula C25H21N and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole.

Molecular Properties

Compound Name2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole
PubChem CID50923059
Molecular FormulaC25H21N
Molecular Weight335.45 g/mol
Exact Mass335.17
IUPAC Name2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole
SMILESC#CC(CC)(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C25H21N/c1-3-25(4-2,20-15-9-6-10-16-20)23-21-17-11-12-18-22(21)26-24(23)19-13-7-5-8-14-19/h1,5-18,26H,4H2,2H3
InChIKeyYPKYFHQGBINMOZ-UHFFFAOYSA-N
XLogP6.16
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole?
The IUPAC name of 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole (CID 50923059) is 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole.
What is the SMILES notation for 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole?
The canonical SMILES for 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole is C#CC(CC)(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole?
The InChIKey is YPKYFHQGBINMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N/c1-3-25(4-2,20-15-9-6-10-16-20)23-21-17-11-12-18-22(21)26-24(23)19-13-7-5-8-14-19/h1,5-18,26H,4H2,2H3.
What are the key properties of 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole?
2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole has a molecular weight of 335.45 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(3-phenylpent-1-yn-3-yl)-1H-indole is sourced from PubChem (CID 50923059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).