[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

C19H21Cl2NO3 — CID 90798243

IUPAC[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(CC2CCCC2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H21Cl2NO3/c1-11(23)25-19(10-12-4-2-3-5-12)18-13(8-9-24-19)16-14(20)6-7-15(21)17(16)22-18/h6-7,12,22H,2-5,8-10H2,1H3
InChIKeyJDTDTSMYBTZKOJ-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.34
Rot. Bonds3

About [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (PubChem CID 90798243) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.

Molecular Properties

Compound Name[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
PubChem CID90798243
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(CC2CCCC2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H21Cl2NO3/c1-11(23)25-19(10-12-4-2-3-5-12)18-13(8-9-24-19)16-14(20)6-7-15(21)17(16)22-18/h6-7,12,22H,2-5,8-10H2,1H3
InChIKeyJDTDTSMYBTZKOJ-UHFFFAOYSA-N
XLogP5.34
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The IUPAC name of [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (CID 90798243) is [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.
What is the SMILES notation for [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The canonical SMILES for [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is CC(=O)OC1(CC2CCCC2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21.
What is the InChIKey of [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The InChIKey is JDTDTSMYBTZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c1-11(23)25-19(10-12-4-2-3-5-12)18-13(8-9-24-19)16-14(20)6-7-15(21)17(16)22-18/h6-7,12,22H,2-5,8-10H2,1H3.
What are the key properties of [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate has a molecular weight of 382.29 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is sourced from PubChem (CID 90798243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).