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

C17H16N2O4 — CID 71613141

IUPACmethyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(C)=O)n1
InChIInChI=1S/C17H16N2O4/c1-9(23-10(2)20)15-16-12(8-14(19-15)17(21)22-3)11-6-4-5-7-13(11)18-16/h4-9,18H,1-3H3/t9-/m1/s1
InChIKeyKYLKESVEIMVEGY-SECBINFHSA-N
MW312.33 g/mol
LogP3.13
Rot. Bonds3

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

methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 71613141) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID71613141
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namemethyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(C)=O)n1
InChIInChI=1S/C17H16N2O4/c1-9(23-10(2)20)15-16-12(8-14(19-15)17(21)22-3)11-6-4-5-7-13(11)18-16/h4-9,18H,1-3H3/t9-/m1/s1
InChIKeyKYLKESVEIMVEGY-SECBINFHSA-N
XLogP3.13
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 71613141) is methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(C)=O)n1.
What is the InChIKey of methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KYLKESVEIMVEGY-SECBINFHSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-9(23-10(2)20)15-16-12(8-14(19-15)17(21)22-3)11-6-4-5-7-13(11)18-16/h4-9,18H,1-3H3/t9-/m1/s1.
What are the key properties of methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R)-1-acetyloxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 71613141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).