2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde

C13H12BrNO — CID 141150463

IUPAC2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde
SMILESC=CCn1cc(CC=O)c2cccc(Br)c21
InChIInChI=1S/C13H12BrNO/c1-2-7-15-9-10(6-8-16)11-4-3-5-12(14)13(11)15/h2-5,8-9H,1,6-7H2
InChIKeyYLMVNVMBFVMJFC-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.33
Rot. Bonds4

About 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde

2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde (PubChem CID 141150463) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde
PubChem CID141150463
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde
SMILESC=CCn1cc(CC=O)c2cccc(Br)c21
InChIInChI=1S/C13H12BrNO/c1-2-7-15-9-10(6-8-16)11-4-3-5-12(14)13(11)15/h2-5,8-9H,1,6-7H2
InChIKeyYLMVNVMBFVMJFC-UHFFFAOYSA-N
XLogP3.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde
CID 170588330
2-(7-chloro-1-ethylindol-3-yl)acetaldehyde
CID 117197652
1-(7-bromo-1-ethylindol-3-yl)propan-2-one
CID 117197654
7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117182373
2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde
CID 59257890
7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole
CID 117182552
2-(2-prop-2-enylphenyl)acetaldehyde
CID 134852101
methanamine;2-(1-methylindol-3-yl)acetaldehyde
CID 145482195
2-(1-prop-2-enylindol-3-yl)ethanamine
CID 10375539
2-naphthalen-1-ylacetaldehyde
CID 12570786
2-(1-methyl-3-nitroindol-7-yl)acetaldehyde
CID 83887938
ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
CID 66738975

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde?
The IUPAC name of 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde (CID 141150463) is 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde?
The canonical SMILES for 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde is C=CCn1cc(CC=O)c2cccc(Br)c21.
What is the InChIKey of 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde?
The InChIKey is YLMVNVMBFVMJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-2-7-15-9-10(6-8-16)11-4-3-5-12(14)13(11)15/h2-5,8-9H,1,6-7H2.
What are the key properties of 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde?
2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde has a molecular weight of 278.15 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde is sourced from PubChem (CID 141150463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).