methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate

C20H16N2O2 — CID 127026898

IUPACmethyl 9-benzylpyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C20H16N2O2/c1-24-20(23)15-11-17-16-9-5-6-10-18(16)22(19(17)21-12-15)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
InChIKeyPVXDXKZXTXMZAI-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.02
Rot. Bonds3

About methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate

methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate (PubChem CID 127026898) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-benzylpyrido[2,3-b]indole-3-carboxylate
PubChem CID127026898
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Namemethyl 9-benzylpyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C20H16N2O2/c1-24-20(23)15-11-17-16-9-5-6-10-18(16)22(19(17)21-12-15)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
InChIKeyPVXDXKZXTXMZAI-UHFFFAOYSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate (CID 127026898) is methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate?
The InChIKey is PVXDXKZXTXMZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-24-20(23)15-11-17-16-9-5-6-10-18(16)22(19(17)21-12-15)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3.
What are the key properties of methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate?
methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127026898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).