methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C20H20N2O4 — CID 23204515

IUPACmethyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC(OC)C(O)C2)n1
InChIInChI=1S/C20H20N2O4/c1-25-17-8-7-11(9-16(17)23)18-19-13(10-15(22-18)20(24)26-2)12-5-3-4-6-14(12)21-19/h3-8,10-11,16-17,21,23H,9H2,1-2H3
InChIKeyDFJIBCUBGUNQAM-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.92
Rot. Bonds3

About methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 23204515) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID23204515
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC(OC)C(O)C2)n1
InChIInChI=1S/C20H20N2O4/c1-25-17-8-7-11(9-16(17)23)18-19-13(10-15(22-18)20(24)26-2)12-5-3-4-6-14(12)21-19/h3-8,10-11,16-17,21,23H,9H2,1-2H3
InChIKeyDFJIBCUBGUNQAM-UHFFFAOYSA-N
XLogP2.92
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 23204515) is methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC(OC)C(O)C2)n1.
What is the InChIKey of methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DFJIBCUBGUNQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-17-8-7-11(9-16(17)23)18-19-13(10-15(22-18)20(24)26-2)12-5-3-4-6-14(12)21-19/h3-8,10-11,16-17,21,23H,9H2,1-2H3.
What are the key properties of methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-hydroxy-4-methoxycyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23204515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).