5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole

C19H20BrN — CID 26367659

IUPAC5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole
SMILESCC(C)c1ccc(Cc2cn(C)c3ccc(Br)cc23)cc1
InChIInChI=1S/C19H20BrN/c1-13(2)15-6-4-14(5-7-15)10-16-12-21(3)19-9-8-17(20)11-18(16)19/h4-9,11-13H,10H2,1-3H3
InChIKeyWJZRJPAQTHBSQJ-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.66
Rot. Bonds3

About 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole

5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole (PubChem CID 26367659) has the molecular formula C19H20BrN and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole
PubChem CID26367659
Molecular FormulaC19H20BrN
Molecular Weight342.28 g/mol
Exact Mass341.08
IUPAC Name5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole
SMILESCC(C)c1ccc(Cc2cn(C)c3ccc(Br)cc23)cc1
InChIInChI=1S/C19H20BrN/c1-13(2)15-6-4-14(5-7-15)10-16-12-21(3)19-9-8-17(20)11-18(16)19/h4-9,11-13H,10H2,1-3H3
InChIKeyWJZRJPAQTHBSQJ-UHFFFAOYSA-N
XLogP5.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole?
The IUPAC name of 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole (CID 26367659) is 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole.
What is the SMILES notation for 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole?
The canonical SMILES for 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole is CC(C)c1ccc(Cc2cn(C)c3ccc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole?
The InChIKey is WJZRJPAQTHBSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN/c1-13(2)15-6-4-14(5-7-15)10-16-12-21(3)19-9-8-17(20)11-18(16)19/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole?
5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole has a molecular weight of 342.28 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole is sourced from PubChem (CID 26367659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).