pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate

C18H13N3O2 — CID 12957538

IUPACpyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1cccnc1)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C18H13N3O2/c22-18(23-11-12-4-3-7-19-9-12)16-8-14-13-5-1-2-6-15(13)21-17(14)10-20-16/h1-10,21H,11H2
InChIKeyWAXMQPPSHJNCSW-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.47
Rot. Bonds3

About pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate

pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12957538) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12957538
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namepyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1cccnc1)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C18H13N3O2/c22-18(23-11-12-4-3-7-19-9-12)16-8-14-13-5-1-2-6-15(13)21-17(14)10-20-16/h1-10,21H,11H2
InChIKeyWAXMQPPSHJNCSW-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate (CID 12957538) is pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCc1cccnc1)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WAXMQPPSHJNCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-18(23-11-12-4-3-7-19-9-12)16-8-14-13-5-1-2-6-15(13)21-17(14)10-20-16/h1-10,21H,11H2.
What are the key properties of pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12957538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).