[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

C19H16N2O3 — CID 91010540

IUPAC[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)O[C@]1(C2=CC=C2)OCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C19H16N2O3/c1-11-6-7-13(10-20)16-15-8-9-23-19(24-12(2)22,14-4-3-5-14)18(15)21-17(11)16/h3-7,21H,8-9H2,1-2H3/t19-/m0/s1
InChIKeyOTJQFZALNBGVCN-IBGZPJMESA-N
MW320.35 g/mol
LogP3.13
Rot. Bonds2

About [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (PubChem CID 91010540) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
PubChem CID91010540
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)O[C@]1(C2=CC=C2)OCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C19H16N2O3/c1-11-6-7-13(10-20)16-15-8-9-23-19(24-12(2)22,14-4-3-5-14)18(15)21-17(11)16/h3-7,21H,8-9H2,1-2H3/t19-/m0/s1
InChIKeyOTJQFZALNBGVCN-IBGZPJMESA-N
XLogP3.13
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The IUPAC name of [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (CID 91010540) is [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.
What is the SMILES notation for [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The canonical SMILES for [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is CC(=O)O[C@]1(C2=CC=C2)OCCc2c1[nH]c1c(C)ccc(C#N)c21.
What is the InChIKey of [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The InChIKey is OTJQFZALNBGVCN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N2O3/c1-11-6-7-13(10-20)16-15-8-9-23-19(24-12(2)22,14-4-3-5-14)18(15)21-17(11)16/h3-7,21H,8-9H2,1-2H3/t19-/m0/s1.
What are the key properties of [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate has a molecular weight of 320.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is sourced from PubChem (CID 91010540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).