methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate

C19H13BrN2O2 — CID 54554879

IUPACmethyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1ncc2[nH]c3ccc(Br)cc3c2c1-c1ccccc1
InChIInChI=1S/C19H13BrN2O2/c1-24-19(23)18-16(11-5-3-2-4-6-11)17-13-9-12(20)7-8-14(13)22-15(17)10-21-18/h2-10,22H,1H3
InChIKeyZMLVKMMHEOFRST-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.93
Rot. Bonds2

About methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54554879) has the molecular formula C19H13BrN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54554879
Molecular FormulaC19H13BrN2O2
Molecular Weight381.23 g/mol
Exact Mass380.02
IUPAC Namemethyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1ncc2[nH]c3ccc(Br)cc3c2c1-c1ccccc1
InChIInChI=1S/C19H13BrN2O2/c1-24-19(23)18-16(11-5-3-2-4-6-11)17-13-9-12(20)7-8-14(13)22-15(17)10-21-18/h2-10,22H,1H3
InChIKeyZMLVKMMHEOFRST-UHFFFAOYSA-N
XLogP4.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54554879) is methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1ncc2[nH]c3ccc(Br)cc3c2c1-c1ccccc1.
What is the InChIKey of methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZMLVKMMHEOFRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2/c1-24-19(23)18-16(11-5-3-2-4-6-11)17-13-9-12(20)7-8-14(13)22-15(17)10-21-18/h2-10,22H,1H3.
What are the key properties of methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54554879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).