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

C19H20BrNO2 — CID 26367142

IUPAC5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole
SMILESCCOc1ccc(Cc2c[nH]c3ccc(Br)cc23)cc1OCC
InChIInChI=1S/C19H20BrNO2/c1-3-22-18-8-5-13(10-19(18)23-4-2)9-14-12-21-17-7-6-15(20)11-16(14)17/h5-8,10-12,21H,3-4,9H2,1-2H3
InChIKeyPLOQSXFQAVIYNN-UHFFFAOYSA-N
MW374.28 g/mol
LogP5.32
Rot. Bonds6

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

5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole (PubChem CID 26367142) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole
PubChem CID26367142
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole
SMILESCCOc1ccc(Cc2c[nH]c3ccc(Br)cc23)cc1OCC
InChIInChI=1S/C19H20BrNO2/c1-3-22-18-8-5-13(10-19(18)23-4-2)9-14-12-21-17-7-6-15(20)11-16(14)17/h5-8,10-12,21H,3-4,9H2,1-2H3
InChIKeyPLOQSXFQAVIYNN-UHFFFAOYSA-N
XLogP5.32
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 1259485
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
6-bromo-3-ethyl-1H-quinolin-4-one
CID 123462325
5-bromo-3-(pyridin-3-ylmethyl)-1H-indole
CID 18940837
5-bromo-3-(chloromethyl)-1H-indole
CID 66854082
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide
CID 53493869
[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 60878481
5-bromo-3-butan-2-yl-1H-indole
CID 106985240
2-(5-bromo-1H-indol-3-yl)ethanamine;methane
CID 139467696
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole?
The IUPAC name of 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole (CID 26367142) is 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole is CCOc1ccc(Cc2c[nH]c3ccc(Br)cc23)cc1OCC.
What is the InChIKey of 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole?
The InChIKey is PLOQSXFQAVIYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-3-22-18-8-5-13(10-19(18)23-4-2)9-14-12-21-17-7-6-15(20)11-16(14)17/h5-8,10-12,21H,3-4,9H2,1-2H3.
What are the key properties of 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole?
5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole has a molecular weight of 374.28 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,4-diethoxyphenyl)methyl]-1H-indole is sourced from PubChem (CID 26367142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).