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

C18H19Cl2NO3 — CID 91477719

IUPAC(5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCC(=O)OC1(C2CCCC2)OCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H19Cl2NO3/c1-10(22)24-18(11-4-2-3-5-11)17-12(8-9-23-18)15-14(21-17)7-6-13(19)16(15)20/h6-7,11,21H,2-5,8-9H2,1H3
InChIKeyFWUBYLITXGMWAA-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.95
Rot. Bonds2

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

(5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (PubChem CID 91477719) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is (5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.

Molecular Properties

Compound Name(5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
PubChem CID91477719
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Name(5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCC(=O)OC1(C2CCCC2)OCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H19Cl2NO3/c1-10(22)24-18(11-4-2-3-5-11)17-12(8-9-23-18)15-14(21-17)7-6-13(19)16(15)20/h6-7,11,21H,2-5,8-9H2,1H3
InChIKeyFWUBYLITXGMWAA-UHFFFAOYSA-N
XLogP4.95
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.95
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-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The IUPAC name of (5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (CID 91477719) is (5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.
What is the SMILES notation for (5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The canonical SMILES for (5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is CC(=O)OC1(C2CCCC2)OCCc2c1[nH]c1ccc(Cl)c(Cl)c21.
What is the InChIKey of (5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The InChIKey is FWUBYLITXGMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-10(22)24-18(11-4-2-3-5-11)17-12(8-9-23-18)15-14(21-17)7-6-13(19)16(15)20/h6-7,11,21H,2-5,8-9H2,1H3.
What are the key properties of (5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
(5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate has a molecular weight of 368.26 g/mol, XLogP of 4.95, 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-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is sourced from PubChem (CID 91477719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).