5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid

C16H19BrClNO2 — CID 67285080

IUPAC5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid
SMILESCCC(Cl)C(Br)CC(CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H19BrClNO2/c1-2-14(18)13(17)7-10(8-16(20)21)12-9-19-15-6-4-3-5-11(12)15/h3-6,9-10,13-14,19H,2,7-8H2,1H3,(H,20,21)
InChIKeyJTOXUJDLHOPAFF-UHFFFAOYSA-N
MW372.69 g/mol
LogP4.90
Rot. Bonds7

About 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid

5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid (PubChem CID 67285080) has the molecular formula C16H19BrClNO2 and a molecular weight of 372.69 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid
PubChem CID67285080
Molecular FormulaC16H19BrClNO2
Molecular Weight372.69 g/mol
Exact Mass371.03
IUPAC Name5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid
SMILESCCC(Cl)C(Br)CC(CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H19BrClNO2/c1-2-14(18)13(17)7-10(8-16(20)21)12-9-19-15-6-4-3-5-11(12)15/h3-6,9-10,13-14,19H,2,7-8H2,1H3,(H,20,21)
InChIKeyJTOXUJDLHOPAFF-UHFFFAOYSA-N
XLogP4.90
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
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5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
2-(1H-indol-3-yl)butanedioic acid
CID 588708
4-(1H-indol-3-yl)-2-methylhexan-1-ol
CID 174277465
2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
CID 116913114
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
chloro 3-(1H-indol-3-yl)octanoate
CID 175312008
CID 178029923
CID 178029923
2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid?
The IUPAC name of 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid (CID 67285080) is 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid.
What is the SMILES notation for 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid?
The canonical SMILES for 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid is CCC(Cl)C(Br)CC(CC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid?
The InChIKey is JTOXUJDLHOPAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNO2/c1-2-14(18)13(17)7-10(8-16(20)21)12-9-19-15-6-4-3-5-11(12)15/h3-6,9-10,13-14,19H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid?
5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid has a molecular weight of 372.69 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid is sourced from PubChem (CID 67285080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).