(6-chloro-1H-indol-2-yl) octanoate

C16H20ClNO2 — CID 66912439

IUPAC(6-chloro-1H-indol-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H20ClNO2/c1-2-3-4-5-6-7-16(19)20-15-10-12-8-9-13(17)11-14(12)18-15/h8-11,18H,2-7H2,1H3
InChIKeyXWAJOLCUTYBXJD-UHFFFAOYSA-N
MW293.79 g/mol
LogP5.09
Rot. Bonds7

About (6-chloro-1H-indol-2-yl) octanoate

(6-chloro-1H-indol-2-yl) octanoate (PubChem CID 66912439) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (6-chloro-1H-indol-2-yl) octanoate.

Molecular Properties

Compound Name(6-chloro-1H-indol-2-yl) octanoate
PubChem CID66912439
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(6-chloro-1H-indol-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H20ClNO2/c1-2-3-4-5-6-7-16(19)20-15-10-12-8-9-13(17)11-14(12)18-15/h8-11,18H,2-7H2,1H3
InChIKeyXWAJOLCUTYBXJD-UHFFFAOYSA-N
XLogP5.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.79
LogP ≤ 55.09
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

10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
1-(5-chloro-1H-indol-2-yl)heptan-1-one
CID 66777278
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
(6-hexanoyloxy-1H-indol-5-yl) hexanoate
CID 19890464
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
N-butyl-6-chloro-N-methyl-1H-indole-2-carboxamide
CID 47169296
(4-chlorophenyl) pentanoate
CID 532709
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(4,6-dichloro-1H-indol-3-yl) octanoate
CID 66912401
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1H-indol-2-yl) octanoate?
The IUPAC name of (6-chloro-1H-indol-2-yl) octanoate (CID 66912439) is (6-chloro-1H-indol-2-yl) octanoate.
What is the SMILES notation for (6-chloro-1H-indol-2-yl) octanoate?
The canonical SMILES for (6-chloro-1H-indol-2-yl) octanoate is CCCCCCCC(=O)Oc1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (6-chloro-1H-indol-2-yl) octanoate?
The InChIKey is XWAJOLCUTYBXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-2-3-4-5-6-7-16(19)20-15-10-12-8-9-13(17)11-14(12)18-15/h8-11,18H,2-7H2,1H3.
What are the key properties of (6-chloro-1H-indol-2-yl) octanoate?
(6-chloro-1H-indol-2-yl) octanoate has a molecular weight of 293.79 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1H-indol-2-yl) octanoate is sourced from PubChem (CID 66912439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).