methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C20H19N5O4 — CID 34008899

IUPACmethyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC3
InChIInChI=1S/C20H19N5O4/c1-23-17(13(9-21)18(26)24(2)20(23)28)25-7-6-16-14(10-25)12-8-11(19(27)29-3)4-5-15(12)22-16/h4-5,8,22H,6-7,10H2,1-3H3
InChIKeyXYNCZUSOZMQFIO-UHFFFAOYSA-N
MW393.40 g/mol
LogP0.79
Rot. Bonds2

About methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 34008899) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID34008899
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC3
InChIInChI=1S/C20H19N5O4/c1-23-17(13(9-21)18(26)24(2)20(23)28)25-7-6-16-14(10-25)12-8-11(19(27)29-3)4-5-15(12)22-16/h4-5,8,22H,6-7,10H2,1-3H3
InChIKeyXYNCZUSOZMQFIO-UHFFFAOYSA-N
XLogP0.79
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 34008899) is methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC3.
What is the InChIKey of methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is XYNCZUSOZMQFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-23-17(13(9-21)18(26)24(2)20(23)28)25-7-6-16-14(10-25)12-8-11(19(27)29-3)4-5-15(12)22-16/h4-5,8,22H,6-7,10H2,1-3H3.
What are the key properties of methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 34008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).