(6-hexanoyloxy-1H-indol-5-yl) hexanoate

C20H27NO4 — CID 19890464

IUPAC(6-hexanoyloxy-1H-indol-5-yl) hexanoate
SMILESCCCCCC(=O)Oc1cc2cc[nH]c2cc1OC(=O)CCCCC
InChIInChI=1S/C20H27NO4/c1-3-5-7-9-19(22)24-17-13-15-11-12-21-16(15)14-18(17)25-20(23)10-8-6-4-2/h11-14,21H,3-10H2,1-2H3
InChIKeyJCFAZTHHMXGSHM-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.14
Rot. Bonds10

About (6-hexanoyloxy-1H-indol-5-yl) hexanoate

(6-hexanoyloxy-1H-indol-5-yl) hexanoate (PubChem CID 19890464) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (6-hexanoyloxy-1H-indol-5-yl) hexanoate.

Molecular Properties

Compound Name(6-hexanoyloxy-1H-indol-5-yl) hexanoate
PubChem CID19890464
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(6-hexanoyloxy-1H-indol-5-yl) hexanoate
SMILESCCCCCC(=O)Oc1cc2cc[nH]c2cc1OC(=O)CCCCC
InChIInChI=1S/C20H27NO4/c1-3-5-7-9-19(22)24-17-13-15-11-12-21-16(15)14-18(17)25-20(23)10-8-6-4-2/h11-14,21H,3-10H2,1-2H3
InChIKeyJCFAZTHHMXGSHM-UHFFFAOYSA-N
XLogP5.14
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-indol-5-yl pentanoate
CID 174735386
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[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
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
[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

Frequently Asked Questions

What is the IUPAC name of (6-hexanoyloxy-1H-indol-5-yl) hexanoate?
The IUPAC name of (6-hexanoyloxy-1H-indol-5-yl) hexanoate (CID 19890464) is (6-hexanoyloxy-1H-indol-5-yl) hexanoate.
What is the SMILES notation for (6-hexanoyloxy-1H-indol-5-yl) hexanoate?
The canonical SMILES for (6-hexanoyloxy-1H-indol-5-yl) hexanoate is CCCCCC(=O)Oc1cc2cc[nH]c2cc1OC(=O)CCCCC.
What is the InChIKey of (6-hexanoyloxy-1H-indol-5-yl) hexanoate?
The InChIKey is JCFAZTHHMXGSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-5-7-9-19(22)24-17-13-15-11-12-21-16(15)14-18(17)25-20(23)10-8-6-4-2/h11-14,21H,3-10H2,1-2H3.
What are the key properties of (6-hexanoyloxy-1H-indol-5-yl) hexanoate?
(6-hexanoyloxy-1H-indol-5-yl) hexanoate has a molecular weight of 345.44 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hexanoyloxy-1H-indol-5-yl) hexanoate is sourced from PubChem (CID 19890464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).