4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde

C15H17BrN2O2 — CID 139715882

IUPAC4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde
SMILESCOCC1(C)C2=Nc3ccccc3C2(Br)CCN1C=O
InChIInChI=1S/C15H17BrN2O2/c1-14(9-20-2)13-15(16,7-8-18(14)10-19)11-5-3-4-6-12(11)17-13/h3-6,10H,7-9H2,1-2H3
InChIKeyBBBGVJGMJYMGKZ-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.63
Rot. Bonds3

About 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde

4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde (PubChem CID 139715882) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde.

Molecular Properties

Compound Name4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde
PubChem CID139715882
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde
SMILESCOCC1(C)C2=Nc3ccccc3C2(Br)CCN1C=O
InChIInChI=1S/C15H17BrN2O2/c1-14(9-20-2)13-15(16,7-8-18(14)10-19)11-5-3-4-6-12(11)17-13/h3-6,10H,7-9H2,1-2H3
InChIKeyBBBGVJGMJYMGKZ-UHFFFAOYSA-N
XLogP2.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate
CID 14699425
tert-butyl (3R)-3-(6-bromo-3H-indol-2-yl)morpholine-4-carboxylate
CID 58316093

Frequently Asked Questions

What is the IUPAC name of 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde?
The IUPAC name of 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde (CID 139715882) is 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde.
What is the SMILES notation for 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde?
The canonical SMILES for 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde is COCC1(C)C2=Nc3ccccc3C2(Br)CCN1C=O.
What is the InChIKey of 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde?
The InChIKey is BBBGVJGMJYMGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-14(9-20-2)13-15(16,7-8-18(14)10-19)11-5-3-4-6-12(11)17-13/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde?
4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde has a molecular weight of 337.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde is sourced from PubChem (CID 139715882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).