methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate

C15H15BrN2O3 — CID 14699425

IUPACmethyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate
SMILESCOC(=O)C1(C)C2=Nc3ccccc3C2(Br)CCN1C=O
InChIInChI=1S/C15H15BrN2O3/c1-14(13(20)21-2)12-15(16,7-8-18(14)9-19)10-5-3-4-6-11(10)17-12/h3-6,9H,7-8H2,1-2H3
InChIKeyTYDCTMQYGCKSLW-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.16
Rot. Bonds2

About methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate

methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate (PubChem CID 14699425) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate
PubChem CID14699425
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Namemethyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate
SMILESCOC(=O)C1(C)C2=Nc3ccccc3C2(Br)CCN1C=O
InChIInChI=1S/C15H15BrN2O3/c1-14(13(20)21-2)12-15(16,7-8-18(14)9-19)10-5-3-4-6-11(10)17-12/h3-6,9H,7-8H2,1-2H3
InChIKeyTYDCTMQYGCKSLW-UHFFFAOYSA-N
XLogP2.16
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4a-Bromo-1-(methoxymethyl)-1-methyl-3,4-dihydropyrido[3,4-b]indole-2-carbaldehyde
CID 139715882
2-Methyl-1,3,4,4a-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 140570945
methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 141153666
methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
CID 101047664
methyl (2'R,3R)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
CID 101047671

Frequently Asked Questions

What is the IUPAC name of methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate (CID 14699425) is methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate is COC(=O)C1(C)C2=Nc3ccccc3C2(Br)CCN1C=O.
What is the InChIKey of methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate?
The InChIKey is TYDCTMQYGCKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-14(13(20)21-2)12-15(16,7-8-18(14)9-19)10-5-3-4-6-11(10)17-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate?
methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4a-bromo-2-formyl-1-methyl-3,4-dihydropyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 14699425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).