ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C21H24N2O4 — CID 86591983

IUPACethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)c(C=O)cc(C#N)c21
InChIInChI=1S/C21H24N2O4/c1-4-7-21(10-17(25)26-5-2)20-16(6-8-27-21)18-14(11-22)9-15(12-24)13(3)19(18)23-20/h9,12,23H,4-8,10H2,1-3H3
InChIKeyAZDBLTVKUAUWIW-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 86591983) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID86591983
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)c(C=O)cc(C#N)c21
InChIInChI=1S/C21H24N2O4/c1-4-7-21(10-17(25)26-5-2)20-16(6-8-27-21)18-14(11-22)9-15(12-24)13(3)19(18)23-20/h9,12,23H,4-8,10H2,1-3H3
InChIKeyAZDBLTVKUAUWIW-UHFFFAOYSA-N
XLogP3.68
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 86591983) is ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)c(C=O)cc(C#N)c21.
What is the InChIKey of ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is AZDBLTVKUAUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-7-21(10-17(25)26-5-2)20-16(6-8-27-21)18-14(11-22)9-15(12-24)13(3)19(18)23-20/h9,12,23H,4-8,10H2,1-3H3.
What are the key properties of ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 368.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 86591983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).