benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C23H23BrN2O3 — CID 163751186

IUPACbenzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCC(=O)Cn1c2c(c3cccc(Br)c31)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C23H23BrN2O3/c1-2-17(27)13-26-21-11-12-25(23(28)29-15-16-7-4-3-5-8-16)14-19(21)18-9-6-10-20(24)22(18)26/h3-10H,2,11-15H2,1H3
InChIKeyQOONEOKQFZTGNV-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.08
Rot. Bonds5

About benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 163751186) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID163751186
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Namebenzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCC(=O)Cn1c2c(c3cccc(Br)c31)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C23H23BrN2O3/c1-2-17(27)13-26-21-11-12-25(23(28)29-15-16-7-4-3-5-8-16)14-19(21)18-9-6-10-20(24)22(18)26/h3-10H,2,11-15H2,1H3
InChIKeyQOONEOKQFZTGNV-UHFFFAOYSA-N
XLogP5.08
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 5,6,11-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 11003857
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane
CID 163920242
ethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate
CID 169490907
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl piperidine-1-carboxylate;1-bromo-2-fluorobenzene
CID 143436152
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 163751186) is benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCC(=O)Cn1c2c(c3cccc(Br)c31)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is QOONEOKQFZTGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-2-17(27)13-26-21-11-12-25(23(28)29-15-16-7-4-3-5-8-16)14-19(21)18-9-6-10-20(24)22(18)26/h3-10H,2,11-15H2,1H3.
What are the key properties of benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 163751186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).