dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate

C15H12N2O4 — CID 14452290

IUPACdimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)OC)n1
InChIInChI=1S/C15H12N2O4/c1-20-14(18)11-7-9-8-5-3-4-6-10(8)16-12(9)13(17-11)15(19)21-2/h3-7,16H,1-2H3
InChIKeyVXRPWMNKCIAEHZ-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.29
Rot. Bonds2

About dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate

dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate (PubChem CID 14452290) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
PubChem CID14452290
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Namedimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)OC)n1
InChIInChI=1S/C15H12N2O4/c1-20-14(18)11-7-9-8-5-3-4-6-10(8)16-12(9)13(17-11)15(19)21-2/h3-7,16H,1-2H3
InChIKeyVXRPWMNKCIAEHZ-UHFFFAOYSA-N
XLogP2.29
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
The IUPAC name of dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate (CID 14452290) is dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
The canonical SMILES for dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)OC)n1.
What is the InChIKey of dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
The InChIKey is VXRPWMNKCIAEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-20-14(18)11-7-9-8-5-3-4-6-10(8)16-12(9)13(17-11)15(19)21-2/h3-7,16H,1-2H3.
What are the key properties of dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate is sourced from PubChem (CID 14452290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).