2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one

C22H22BrNO2 — CID 102309824

IUPAC2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc(C2(c3cn(C)c4cc(Br)ccc34)CCCCC2=O)cc1
InChIInChI=1S/C22H22BrNO2/c1-24-14-19(18-11-8-16(23)13-20(18)24)22(12-4-3-5-21(22)25)15-6-9-17(26-2)10-7-15/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeySIHZKTIMJKXKLK-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.38
Rot. Bonds3

About 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one

2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one (PubChem CID 102309824) has the molecular formula C22H22BrNO2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one
PubChem CID102309824
Molecular FormulaC22H22BrNO2
Molecular Weight412.33 g/mol
Exact Mass411.08
IUPAC Name2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc(C2(c3cn(C)c4cc(Br)ccc34)CCCCC2=O)cc1
InChIInChI=1S/C22H22BrNO2/c1-24-14-19(18-11-8-16(23)13-20(18)24)22(12-4-3-5-21(22)25)15-6-9-17(26-2)10-7-15/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeySIHZKTIMJKXKLK-UHFFFAOYSA-N
XLogP5.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one (CID 102309824) is 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one is COc1ccc(C2(c3cn(C)c4cc(Br)ccc34)CCCCC2=O)cc1.
What is the InChIKey of 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one?
The InChIKey is SIHZKTIMJKXKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO2/c1-24-14-19(18-11-8-16(23)13-20(18)24)22(12-4-3-5-21(22)25)15-6-9-17(26-2)10-7-15/h6-11,13-14H,3-5,12H2,1-2H3.
What are the key properties of 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one?
2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one has a molecular weight of 412.33 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-methylindol-3-yl)-2-(4-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 102309824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).