4-bromo-1H-indole;ethane;4-methyl-1H-indole

C25H39BrN2 — CID 162234871

IUPAC4-bromo-1H-indole;ethane;4-methyl-1H-indole
SMILESBrc1cccc2[nH]ccc12.CC.CC.CC.CC.Cc1cccc2[nH]ccc12
InChIInChI=1S/C9H9N.C8H6BrN.4C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;9-7-2-1-3-8-6(7)4-5-10-8;4*1-2/h2-6,10H,1H3;1-5,10H;4*1-2H3
InChIKeyZVXSAAFYWMZUTL-UHFFFAOYSA-N
MW447.51 g/mol
LogP9.51
Rot. Bonds

About 4-bromo-1H-indole;ethane;4-methyl-1H-indole

4-bromo-1H-indole;ethane;4-methyl-1H-indole (PubChem CID 162234871) has the molecular formula C25H39BrN2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-bromo-1H-indole;ethane;4-methyl-1H-indole.

Molecular Properties

Compound Name4-bromo-1H-indole;ethane;4-methyl-1H-indole
PubChem CID162234871
Molecular FormulaC25H39BrN2
Molecular Weight447.51 g/mol
Exact Mass446.23
IUPAC Name4-bromo-1H-indole;ethane;4-methyl-1H-indole
SMILESBrc1cccc2[nH]ccc12.CC.CC.CC.CC.Cc1cccc2[nH]ccc12
InChIInChI=1S/C9H9N.C8H6BrN.4C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;9-7-2-1-3-8-6(7)4-5-10-8;4*1-2/h2-6,10H,1H3;1-5,10H;4*1-2H3
InChIKeyZVXSAAFYWMZUTL-UHFFFAOYSA-N
XLogP9.51
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole;ethane;4-methyl-1H-indole?
The IUPAC name of 4-bromo-1H-indole;ethane;4-methyl-1H-indole (CID 162234871) is 4-bromo-1H-indole;ethane;4-methyl-1H-indole.
What is the SMILES notation for 4-bromo-1H-indole;ethane;4-methyl-1H-indole?
The canonical SMILES for 4-bromo-1H-indole;ethane;4-methyl-1H-indole is Brc1cccc2[nH]ccc12.CC.CC.CC.CC.Cc1cccc2[nH]ccc12.
What is the InChIKey of 4-bromo-1H-indole;ethane;4-methyl-1H-indole?
The InChIKey is ZVXSAAFYWMZUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H6BrN.4C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;9-7-2-1-3-8-6(7)4-5-10-8;4*1-2/h2-6,10H,1H3;1-5,10H;4*1-2H3.
What are the key properties of 4-bromo-1H-indole;ethane;4-methyl-1H-indole?
4-bromo-1H-indole;ethane;4-methyl-1H-indole has a molecular weight of 447.51 g/mol, XLogP of 9.51, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indole;ethane;4-methyl-1H-indole is sourced from PubChem (CID 162234871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).