5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole

C17H12Cl3N — CID 121402875

IUPAC5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(Cl)cc2c1/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N/c1-10-13(14-9-12(18)4-7-17(14)21-10)5-2-11-3-6-15(19)16(20)8-11/h2-9,21H,1H3/b5-2+
InChIKeyVVZQOCHEFOVSIK-GORDUTHDSA-N
MW336.65 g/mol
LogP6.61
Rot. Bonds2

About 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole

5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole (PubChem CID 121402875) has the molecular formula C17H12Cl3N and a molecular weight of 336.65 g/mol. Its IUPAC name is 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole
PubChem CID121402875
Molecular FormulaC17H12Cl3N
Molecular Weight336.65 g/mol
Exact Mass335.00
IUPAC Name5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(Cl)cc2c1/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N/c1-10-13(14-9-12(18)4-7-17(14)21-10)5-2-11-3-6-15(19)16(20)8-11/h2-9,21H,1H3/b5-2+
InChIKeyVVZQOCHEFOVSIK-GORDUTHDSA-N
XLogP6.61
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.65
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole?
The IUPAC name of 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole (CID 121402875) is 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole.
What is the SMILES notation for 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole?
The canonical SMILES for 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole is Cc1[nH]c2ccc(Cl)cc2c1/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole?
The InChIKey is VVZQOCHEFOVSIK-GORDUTHDSA-N. The full InChI is InChI=1S/C17H12Cl3N/c1-10-13(14-9-12(18)4-7-17(14)21-10)5-2-11-3-6-15(19)16(20)8-11/h2-9,21H,1H3/b5-2+.
What are the key properties of 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole?
5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole has a molecular weight of 336.65 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-methyl-1H-indole is sourced from PubChem (CID 121402875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).