methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate

C19H14N2O2 — CID 155561886

IUPACmethyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C19H14N2O2/c1-23-19(22)13-8-6-12(7-9-13)17-18-15(10-11-20-17)14-4-2-3-5-16(14)21-18/h2-11,21H,1H3
InChIKeyIGENONQJOYFFEK-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.17
Rot. Bonds2

About methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate

methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate (PubChem CID 155561886) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate
PubChem CID155561886
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Namemethyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C19H14N2O2/c1-23-19(22)13-8-6-12(7-9-13)17-18-15(10-11-20-17)14-4-2-3-5-16(14)21-18/h2-11,21H,1H3
InChIKeyIGENONQJOYFFEK-UHFFFAOYSA-N
XLogP4.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate?
The IUPAC name of methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate (CID 155561886) is methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate?
The canonical SMILES for methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate is COC(=O)c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate?
The InChIKey is IGENONQJOYFFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-23-19(22)13-8-6-12(7-9-13)17-18-15(10-11-20-17)14-4-2-3-5-16(14)21-18/h2-11,21H,1H3.
What are the key properties of methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate?
methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate has a molecular weight of 302.33 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate is sourced from PubChem (CID 155561886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).