methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C21H18BrClN2O3 — CID 46193239

IUPACmethyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)CCl
InChIInChI=1S/C21H18BrClN2O3/c1-28-21(27)17-10-14-12-6-3-5-9-16(12)24-19(14)20(25(17)18(26)11-23)13-7-2-4-8-15(13)22/h2-9,17,20,24H,10-11H2,1H3/t17-,20-/m1/s1
InChIKeyXZPOZBAAIJTUFZ-YLJYHZDGSA-N
MW461.74 g/mol
LogP4.18
Rot. Bonds3

About methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 46193239) has the molecular formula C21H18BrClN2O3 and a molecular weight of 461.74 g/mol. Its IUPAC name is methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID46193239
Molecular FormulaC21H18BrClN2O3
Molecular Weight461.74 g/mol
Exact Mass460.02
IUPAC Namemethyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)CCl
InChIInChI=1S/C21H18BrClN2O3/c1-28-21(27)17-10-14-12-6-3-5-9-16(12)24-19(14)20(25(17)18(26)11-23)13-7-2-4-8-15(13)22/h2-9,17,20,24H,10-11H2,1H3/t17-,20-/m1/s1
InChIKeyXZPOZBAAIJTUFZ-YLJYHZDGSA-N
XLogP4.18
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.74
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1S,3S)-2-(2-chloroacetyl)-1-(2,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940692
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (3S)-2-(2-chloroacetyl)-1-(1H-imidazol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 25153595
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 162461504

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 46193239) is methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)CCl.
What is the InChIKey of methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XZPOZBAAIJTUFZ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H18BrClN2O3/c1-28-21(27)17-10-14-12-6-3-5-9-16(12)24-19(14)20(25(17)18(26)11-23)13-7-2-4-8-15(13)22/h2-9,17,20,24H,10-11H2,1H3/t17-,20-/m1/s1.
What are the key properties of methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 461.74 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 46193239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).