methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate

C14H16N2O4 — CID 54763426

IUPACmethyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)C[C@@H]1Nc1ccc(OC)nc12
InChIInChI=1S/C14H16N2O4/c1-19-11-4-3-9-12(16-11)14(13(18)20-2)6-5-8(17)7-10(14)15-9/h3-4,10,15H,5-7H2,1-2H3/t10-,14-/m0/s1
InChIKeyICZIKLQEOJSPMX-HZMBPMFUSA-N
MW276.29 g/mol
LogP1.05
Rot. Bonds2

About methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate

methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate (PubChem CID 54763426) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate.

Molecular Properties

Compound Namemethyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate
PubChem CID54763426
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)C[C@@H]1Nc1ccc(OC)nc12
InChIInChI=1S/C14H16N2O4/c1-19-11-4-3-9-12(16-11)14(13(18)20-2)6-5-8(17)7-10(14)15-9/h3-4,10,15H,5-7H2,1-2H3/t10-,14-/m0/s1
InChIKeyICZIKLQEOJSPMX-HZMBPMFUSA-N
XLogP1.05
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate?
The IUPAC name of methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate (CID 54763426) is methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate.
What is the SMILES notation for methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate?
The canonical SMILES for methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate is COC(=O)[C@@]12CCC(=O)C[C@@H]1Nc1ccc(OC)nc12.
What is the InChIKey of methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate?
The InChIKey is ICZIKLQEOJSPMX-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-11-4-3-9-12(16-11)14(13(18)20-2)6-5-8(17)7-10(14)15-9/h3-4,10,15H,5-7H2,1-2H3/t10-,14-/m0/s1.
What are the key properties of methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate?
methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate is sourced from PubChem (CID 54763426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).