methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C18H23NO4 — CID 14146237

IUPACmethyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)OC)OCC3O
InChIInChI=1S/C18H23NO4/c1-4-11-7-6-8-12-15-13(20)10-23-18(5-2,9-14(21)22-3)17(15)19-16(11)12/h6-8,13,19-20H,4-5,9-10H2,1-3H3
InChIKeyMELXXYCCASGPNY-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 14146237) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID14146237
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)OC)OCC3O
InChIInChI=1S/C18H23NO4/c1-4-11-7-6-8-12-15-13(20)10-23-18(5-2,9-14(21)22-3)17(15)19-16(11)12/h6-8,13,19-20H,4-5,9-10H2,1-3H3
InChIKeyMELXXYCCASGPNY-UHFFFAOYSA-N
XLogP2.96
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 14146237) is methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)OC)OCC3O.
What is the InChIKey of methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is MELXXYCCASGPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-11-7-6-8-12-15-13(20)10-23-18(5-2,9-14(21)22-3)17(15)19-16(11)12/h6-8,13,19-20H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 317.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 14146237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).