methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C22H15N3O3 — CID 56935492

IUPACmethyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H15N3O3/c1-28-22(27)18-10-14-12-6-3-5-9-17(12)24-19(14)20(25-18)21(26)15-11-23-16-8-4-2-7-13(15)16/h2-11,23-24H,1H3
InChIKeyZULVANCLHAFPAG-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.22
Rot. Bonds3

About methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 56935492) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID56935492
Molecular FormulaC22H15N3O3
Molecular Weight369.38 g/mol
Exact Mass369.11
IUPAC Namemethyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H15N3O3/c1-28-22(27)18-10-14-12-6-3-5-9-17(12)24-19(14)20(25-18)21(26)15-11-23-16-8-4-2-7-13(15)16/h2-11,23-24H,1H3
InChIKeyZULVANCLHAFPAG-UHFFFAOYSA-N
XLogP4.22
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 56935492) is methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZULVANCLHAFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3/c1-28-22(27)18-10-14-12-6-3-5-9-17(12)24-19(14)20(25-18)21(26)15-11-23-16-8-4-2-7-13(15)16/h2-11,23-24H,1H3.
What are the key properties of methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 56935492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).