(5-bromo-4-chloro-1H-indol-3-yl) octanoate

C16H19BrClNO2 — CID 3649549

IUPAC(5-bromo-4-chloro-1H-indol-3-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3
InChIKeyQTWMXGHFXBQNEJ-UHFFFAOYSA-N
MW372.69 g/mol
LogP5.85
Rot. Bonds7

About (5-bromo-4-chloro-1H-indol-3-yl) octanoate

(5-bromo-4-chloro-1H-indol-3-yl) octanoate (PubChem CID 3649549) has the molecular formula C16H19BrClNO2 and a molecular weight of 372.69 g/mol. Its IUPAC name is (5-bromo-4-chloro-1H-indol-3-yl) octanoate.

Molecular Properties

Compound Name(5-bromo-4-chloro-1H-indol-3-yl) octanoate
PubChem CID3649549
Molecular FormulaC16H19BrClNO2
Molecular Weight372.69 g/mol
Exact Mass371.03
IUPAC Name(5-bromo-4-chloro-1H-indol-3-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3
InChIKeyQTWMXGHFXBQNEJ-UHFFFAOYSA-N
XLogP5.85
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-bromo-4-chloro-1H-indol-3-yl) octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) octanoate?
The IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) octanoate (CID 3649549) is (5-bromo-4-chloro-1H-indol-3-yl) octanoate.
What is the SMILES notation for (5-bromo-4-chloro-1H-indol-3-yl) octanoate?
The canonical SMILES for (5-bromo-4-chloro-1H-indol-3-yl) octanoate is CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12.
What is the InChIKey of (5-bromo-4-chloro-1H-indol-3-yl) octanoate?
The InChIKey is QTWMXGHFXBQNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3.
What are the key properties of (5-bromo-4-chloro-1H-indol-3-yl) octanoate?
(5-bromo-4-chloro-1H-indol-3-yl) octanoate has a molecular weight of 372.69 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chloro-1H-indol-3-yl) octanoate is sourced from PubChem (CID 3649549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).