[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

C17H13Cl2NO3 — CID 91492986

IUPAC[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H13Cl2NO3/c1-9(21)23-17(10-3-2-4-10)16-11(7-8-22-17)14-13(20-16)6-5-12(18)15(14)19/h2-6,20H,7-8H2,1H3
InChIKeyVGJKUXYUWUVOAN-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.26
Rot. Bonds2

About [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (PubChem CID 91492986) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.

Molecular Properties

Compound Name[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
PubChem CID91492986
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H13Cl2NO3/c1-9(21)23-17(10-3-2-4-10)16-11(7-8-22-17)14-13(20-16)6-5-12(18)15(14)19/h2-6,20H,7-8H2,1H3
InChIKeyVGJKUXYUWUVOAN-UHFFFAOYSA-N
XLogP4.26
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The IUPAC name of [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (CID 91492986) is [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.
What is the SMILES notation for [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The canonical SMILES for [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is CC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1ccc(Cl)c(Cl)c21.
What is the InChIKey of [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The InChIKey is VGJKUXYUWUVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-9(21)23-17(10-3-2-4-10)16-11(7-8-22-17)14-13(20-16)6-5-12(18)15(14)19/h2-6,20H,7-8H2,1H3.
What are the key properties of [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate has a molecular weight of 350.20 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is sourced from PubChem (CID 91492986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).