1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde

C18H14BrNO4 — CID 988460

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde
SMILESO=Cc1cn(CCOc2ccc3c(c2)OCO3)c2ccc(Br)cc12
InChIInChI=1S/C18H14BrNO4/c19-13-1-3-16-15(7-13)12(10-21)9-20(16)5-6-22-14-2-4-17-18(8-14)24-11-23-17/h1-4,7-10H,5-6,11H2
InChIKeyKNAZXPHZZPKLGK-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.02
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde (PubChem CID 988460) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde
PubChem CID988460
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde
SMILESO=Cc1cn(CCOc2ccc3c(c2)OCO3)c2ccc(Br)cc12
InChIInChI=1S/C18H14BrNO4/c19-13-1-3-16-15(7-13)12(10-21)9-20(16)5-6-22-14-2-4-17-18(8-14)24-11-23-17/h1-4,7-10H,5-6,11H2
InChIKeyKNAZXPHZZPKLGK-UHFFFAOYSA-N
XLogP4.02
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126151673
5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde
CID 951743
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126146372
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126136250
2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
CID 43364678
[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 50895894
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126135160
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714332
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126141208
3-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-1-phenylindol-2-one
CID 3405470
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
5-bromo-1-[(2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 2060019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde (CID 988460) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde is O=Cc1cn(CCOc2ccc3c(c2)OCO3)c2ccc(Br)cc12.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde?
The InChIKey is KNAZXPHZZPKLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c19-13-1-3-16-15(7-13)12(10-21)9-20(16)5-6-22-14-2-4-17-18(8-14)24-11-23-17/h1-4,7-10H,5-6,11H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde has a molecular weight of 388.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde is sourced from PubChem (CID 988460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).