5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid

C17H21BrClNO3 — CID 174613929

IUPAC5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
SMILESCCCC(Cl)C(Br)CC(CC(=O)O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C17H21BrClNO3/c1-2-5-14(19)13(18)8-11(9-16(21)22)17(23)10-20-15-7-4-3-6-12(15)17/h3-4,6-7,10-11,13-14,23H,2,5,8-9H2,1H3,(H,21,22)
InChIKeyHASUCBHVJHKHPJ-UHFFFAOYSA-N
MW402.72 g/mol
LogP4.24
Rot. Bonds8

About 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid

5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid (PubChem CID 174613929) has the molecular formula C17H21BrClNO3 and a molecular weight of 402.72 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
PubChem CID174613929
Molecular FormulaC17H21BrClNO3
Molecular Weight402.72 g/mol
Exact Mass401.04
IUPAC Name5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
SMILESCCCC(Cl)C(Br)CC(CC(=O)O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C17H21BrClNO3/c1-2-5-14(19)13(18)8-11(9-16(21)22)17(23)10-20-15-7-4-3-6-12(15)17/h3-4,6-7,10-11,13-14,23H,2,5,8-9H2,1H3,(H,21,22)
InChIKeyHASUCBHVJHKHPJ-UHFFFAOYSA-N
XLogP4.24
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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

What is the IUPAC name of 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
The IUPAC name of 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid (CID 174613929) is 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
The canonical SMILES for 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid is CCCC(Cl)C(Br)CC(CC(=O)O)C1(O)C=Nc2ccccc21.
What is the InChIKey of 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
The InChIKey is HASUCBHVJHKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNO3/c1-2-5-14(19)13(18)8-11(9-16(21)22)17(23)10-20-15-7-4-3-6-12(15)17/h3-4,6-7,10-11,13-14,23H,2,5,8-9H2,1H3,(H,21,22).
What are the key properties of 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid has a molecular weight of 402.72 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid is sourced from PubChem (CID 174613929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).