1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde

C11H12BrNO — CID 86273196

IUPAC1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde
SMILESO=CC1Cc2ccccc2N1CCBr
InChIInChI=1S/C11H12BrNO/c12-5-6-13-10(8-14)7-9-3-1-2-4-11(9)13/h1-4,8,10H,5-7H2
InChIKeyXAULUCSVVQOAOW-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.01
Rot. Bonds3

About 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde

1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde (PubChem CID 86273196) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde
PubChem CID86273196
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde
SMILESO=CC1Cc2ccccc2N1CCBr
InChIInChI=1S/C11H12BrNO/c12-5-6-13-10(8-14)7-9-3-1-2-4-11(9)13/h1-4,8,10H,5-7H2
InChIKeyXAULUCSVVQOAOW-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-propyl-2,3-dihydroindole-2-carbaldehyde
CID 99982020
1-propyl-2,3-dihydroindole-2-carbaldehyde
CID 102567896
(2S)-1-benzyl-2,3-dihydroindole-2-carbaldehyde
CID 59912246
1-(cyclopropylmethyl)-2,3-dihydroindole-2-carbaldehyde
CID 115106309
1-(4-bromobutyl)-2-methyl-2,3-dihydroindole
CID 61286704
ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole
CID 90799383
2-(1-benzyl-2,3-dihydroindol-2-yl)acetaldehyde
CID 115107298
1-[[1-(bromomethyl)cyclobutyl]methyl]-2-methyl-2,3-dihydroindole
CID 65009516
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid
CID 77006272

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde?
The IUPAC name of 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde (CID 86273196) is 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde.
What is the SMILES notation for 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde?
The canonical SMILES for 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde is O=CC1Cc2ccccc2N1CCBr.
What is the InChIKey of 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde?
The InChIKey is XAULUCSVVQOAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-5-6-13-10(8-14)7-9-3-1-2-4-11(9)13/h1-4,8,10H,5-7H2.
What are the key properties of 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde?
1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde has a molecular weight of 254.13 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde is sourced from PubChem (CID 86273196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).