1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole

C17H16BrNO2 — CID 83165932

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole
SMILESCOc1ccc(Cn2ccc3c(OC)cccc32)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-20-16-5-3-4-15-13(16)8-9-19(15)11-12-6-7-17(21-2)14(18)10-12/h3-10H,11H2,1-2H3
InChIKeyNECJFCHNYSKWSU-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.47
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole

1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole (PubChem CID 83165932) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole
PubChem CID83165932
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole
SMILESCOc1ccc(Cn2ccc3c(OC)cccc32)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-20-16-5-3-4-15-13(16)8-9-19(15)11-12-6-7-17(21-2)14(18)10-12/h3-10H,11H2,1-2H3
InChIKeyNECJFCHNYSKWSU-UHFFFAOYSA-N
XLogP4.47
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107918956
3-[(4-methoxyindol-1-yl)methyl]phenol
CID 83173528
1-[(5-bromo-3-pyridinyl)methyl]-4-methoxyindole
CID 104811345
5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]indole
CID 116619613
[1-[(3-bromo-4-methoxyphenyl)methyl]indol-5-yl]methanol
CID 102912864
4-bromo-1-[(2-methoxyphenyl)methyl]indole
CID 116626014
2-bromo-4-[(2,6-dimethoxyphenoxy)methyl]-1-methoxybenzene
CID 60673478
1-[(3-bromophenyl)methyl]-4-propan-2-yloxyindole
CID 83165323
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
2-(4-methoxyindol-1-yl)-N,N-dimethylethanamine
CID 83173897
1-[(5-chloro-2-fluorophenyl)methyl]-4-methoxyindole
CID 103050113
5-fluoro-2-[(4-methoxyindol-1-yl)methyl]aniline
CID 83162859

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole (CID 83165932) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole is COc1ccc(Cn2ccc3c(OC)cccc32)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole?
The InChIKey is NECJFCHNYSKWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-20-16-5-3-4-15-13(16)8-9-19(15)11-12-6-7-17(21-2)14(18)10-12/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole has a molecular weight of 346.22 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole is sourced from PubChem (CID 83165932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).