(4,6-dichloro-1H-indol-3-yl) octanoate

C16H19Cl2NO2 — CID 66912401

IUPAC(4,6-dichloro-1H-indol-3-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C16H19Cl2NO2/c1-2-3-4-5-6-7-15(20)21-14-10-19-13-9-11(17)8-12(18)16(13)14/h8-10,19H,2-7H2,1H3
InChIKeyPSNHQLJMZUMUBJ-UHFFFAOYSA-N
MW328.24 g/mol
LogP5.74
Rot. Bonds7

About (4,6-dichloro-1H-indol-3-yl) octanoate

(4,6-dichloro-1H-indol-3-yl) octanoate (PubChem CID 66912401) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is (4,6-dichloro-1H-indol-3-yl) octanoate.

Molecular Properties

Compound Name(4,6-dichloro-1H-indol-3-yl) octanoate
PubChem CID66912401
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name(4,6-dichloro-1H-indol-3-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C16H19Cl2NO2/c1-2-3-4-5-6-7-15(20)21-14-10-19-13-9-11(17)8-12(18)16(13)14/h8-10,19H,2-7H2,1H3
InChIKeyPSNHQLJMZUMUBJ-UHFFFAOYSA-N
XLogP5.74
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.24
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate
CID 14049594
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-amino-3,5-dichlorophenyl) pentanoate
CID 174707649
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462

Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1H-indol-3-yl) octanoate?
The IUPAC name of (4,6-dichloro-1H-indol-3-yl) octanoate (CID 66912401) is (4,6-dichloro-1H-indol-3-yl) octanoate.
What is the SMILES notation for (4,6-dichloro-1H-indol-3-yl) octanoate?
The canonical SMILES for (4,6-dichloro-1H-indol-3-yl) octanoate is CCCCCCCC(=O)Oc1c[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of (4,6-dichloro-1H-indol-3-yl) octanoate?
The InChIKey is PSNHQLJMZUMUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-2-3-4-5-6-7-15(20)21-14-10-19-13-9-11(17)8-12(18)16(13)14/h8-10,19H,2-7H2,1H3.
What are the key properties of (4,6-dichloro-1H-indol-3-yl) octanoate?
(4,6-dichloro-1H-indol-3-yl) octanoate has a molecular weight of 328.24 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1H-indol-3-yl) octanoate is sourced from PubChem (CID 66912401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).