5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole

C24H18ClN — CID 70677559

IUPAC5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole
SMILESCC(C#Cc1ccccc1)(c1ccccc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H18ClN/c1-24(19-10-6-3-7-11-19,15-14-18-8-4-2-5-9-18)22-17-26-23-13-12-20(25)16-21(22)23/h2-13,16-17,26H,1H3
InChIKeyDXVINEFHNDBICU-UHFFFAOYSA-N
MW355.87 g/mol
LogP6.18
Rot. Bonds2

About 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole

5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole (PubChem CID 70677559) has the molecular formula C24H18ClN and a molecular weight of 355.87 g/mol. Its IUPAC name is 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole.

Molecular Properties

Compound Name5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole
PubChem CID70677559
Molecular FormulaC24H18ClN
Molecular Weight355.87 g/mol
Exact Mass355.11
IUPAC Name5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole
SMILESCC(C#Cc1ccccc1)(c1ccccc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H18ClN/c1-24(19-10-6-3-7-11-19,15-14-18-8-4-2-5-9-18)22-17-26-23-13-12-20(25)16-21(22)23/h2-13,16-17,26H,1H3
InChIKeyDXVINEFHNDBICU-UHFFFAOYSA-N
XLogP6.18
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 56.18
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 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole?
The IUPAC name of 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole (CID 70677559) is 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole.
What is the SMILES notation for 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole?
The canonical SMILES for 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole is CC(C#Cc1ccccc1)(c1ccccc1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole?
The InChIKey is DXVINEFHNDBICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN/c1-24(19-10-6-3-7-11-19,15-14-18-8-4-2-5-9-18)22-17-26-23-13-12-20(25)16-21(22)23/h2-13,16-17,26H,1H3.
What are the key properties of 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole?
5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole has a molecular weight of 355.87 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole is sourced from PubChem (CID 70677559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).