ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C20H19BrN2O2 — CID 22004639

IUPACethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(c2ccccc2)N1
InChIInChI=1S/C20H19BrN2O2/c1-2-25-20(24)17-11-15-14-10-13(21)8-9-16(14)22-19(15)18(23-17)12-6-4-3-5-7-12/h3-10,17-18,22-23H,2,11H2,1H3
InChIKeyXIJMEUYGWUTBST-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.10
Rot. Bonds3

About ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 22004639) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID22004639
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Nameethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(c2ccccc2)N1
InChIInChI=1S/C20H19BrN2O2/c1-2-25-20(24)17-11-15-14-10-13(21)8-9-16(14)22-19(15)18(23-17)12-6-4-3-5-7-12/h3-10,17-18,22-23H,2,11H2,1H3
InChIKeyXIJMEUYGWUTBST-UHFFFAOYSA-N
XLogP4.10
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 22004639) is ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(c2ccccc2)N1.
What is the InChIKey of ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XIJMEUYGWUTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-2-25-20(24)17-11-15-14-10-13(21)8-9-16(14)22-19(15)18(23-17)12-6-4-3-5-7-12/h3-10,17-18,22-23H,2,11H2,1H3.
What are the key properties of ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 22004639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).