5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole

C17H16BrNO2 — CID 116619663

IUPAC5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole
SMILESCOc1ccc(Cn2ccc3cc(Br)ccc32)cc1OC
InChIInChI=1S/C17H16BrNO2/c1-20-16-6-3-12(9-17(16)21-2)11-19-8-7-13-10-14(18)4-5-15(13)19/h3-10H,11H2,1-2H3
InChIKeyPPAXOEWXTHUCPB-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.47
Rot. Bonds4

About 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole

5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole (PubChem CID 116619663) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole.

Molecular Properties

Compound Name5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole
PubChem CID116619663
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole
SMILESCOc1ccc(Cn2ccc3cc(Br)ccc32)cc1OC
InChIInChI=1S/C17H16BrNO2/c1-20-16-6-3-12(9-17(16)21-2)11-19-8-7-13-10-14(18)4-5-15(13)19/h3-10H,11H2,1-2H3
InChIKeyPPAXOEWXTHUCPB-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

5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]indole
CID 116619613
5-bromo-1-[(3-methoxyphenyl)methyl]indole
CID 116619594
[1-[(3-bromo-4-methoxyphenyl)methyl]indol-5-yl]methanol
CID 102912864
5-bromo-1-[(4-ethylphenyl)methyl]indole
CID 116619733
5-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116619662
2-(5-bromoindol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 42537123
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041480
5-bromo-1-[(3,5-difluorophenyl)methyl]indole
CID 105409253
5-bromo-1-[(3-fluorophenyl)methyl]indole
CID 4284704
5-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indole
CID 116619644
1-[(4-chlorophenyl)methyl]-5,6-dimethoxyindole
CID 22256781
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole?
The IUPAC name of 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole (CID 116619663) is 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole.
What is the SMILES notation for 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole?
The canonical SMILES for 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole is COc1ccc(Cn2ccc3cc(Br)ccc32)cc1OC.
What is the InChIKey of 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole?
The InChIKey is PPAXOEWXTHUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-20-16-6-3-12(9-17(16)21-2)11-19-8-7-13-10-14(18)4-5-15(13)19/h3-10H,11H2,1-2H3.
What are the key properties of 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole?
5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole 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 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole is sourced from PubChem (CID 116619663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).