1-(2-iodo-4-methyl-3-phenylphenyl)indole

C21H16IN — CID 169095539

IUPAC1-(2-iodo-4-methyl-3-phenylphenyl)indole
SMILESCc1ccc(-n2ccc3ccccc32)c(I)c1-c1ccccc1
InChIInChI=1S/C21H16IN/c1-15-11-12-19(21(22)20(15)17-8-3-2-4-9-17)23-14-13-16-7-5-6-10-18(16)23/h2-14H,1H3
InChIKeyBDRGJMZHBXLFGI-UHFFFAOYSA-N
MW409.27 g/mol
LogP6.21
Rot. Bonds2

About 1-(2-iodo-4-methyl-3-phenylphenyl)indole

1-(2-iodo-4-methyl-3-phenylphenyl)indole (PubChem CID 169095539) has the molecular formula C21H16IN and a molecular weight of 409.27 g/mol. Its IUPAC name is 1-(2-iodo-4-methyl-3-phenylphenyl)indole.

Molecular Properties

Compound Name1-(2-iodo-4-methyl-3-phenylphenyl)indole
PubChem CID169095539
Molecular FormulaC21H16IN
Molecular Weight409.27 g/mol
Exact Mass409.03
IUPAC Name1-(2-iodo-4-methyl-3-phenylphenyl)indole
SMILESCc1ccc(-n2ccc3ccccc32)c(I)c1-c1ccccc1
InChIInChI=1S/C21H16IN/c1-15-11-12-19(21(22)20(15)17-8-3-2-4-9-17)23-14-13-16-7-5-6-10-18(16)23/h2-14H,1H3
InChIKeyBDRGJMZHBXLFGI-UHFFFAOYSA-N
XLogP6.21
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-4-methyl-3-phenylphenyl)indole?
The IUPAC name of 1-(2-iodo-4-methyl-3-phenylphenyl)indole (CID 169095539) is 1-(2-iodo-4-methyl-3-phenylphenyl)indole.
What is the SMILES notation for 1-(2-iodo-4-methyl-3-phenylphenyl)indole?
The canonical SMILES for 1-(2-iodo-4-methyl-3-phenylphenyl)indole is Cc1ccc(-n2ccc3ccccc32)c(I)c1-c1ccccc1.
What is the InChIKey of 1-(2-iodo-4-methyl-3-phenylphenyl)indole?
The InChIKey is BDRGJMZHBXLFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN/c1-15-11-12-19(21(22)20(15)17-8-3-2-4-9-17)23-14-13-16-7-5-6-10-18(16)23/h2-14H,1H3.
What are the key properties of 1-(2-iodo-4-methyl-3-phenylphenyl)indole?
1-(2-iodo-4-methyl-3-phenylphenyl)indole has a molecular weight of 409.27 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-4-methyl-3-phenylphenyl)indole is sourced from PubChem (CID 169095539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).