5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid

C17H21BrClNO3 — CID 174628236

IUPAC5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
SMILESCCCCC(Br)C(Cl)C(CC(=O)O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C17H21BrClNO3/c1-2-3-7-13(18)16(19)12(9-15(21)22)17(23)10-20-14-8-5-4-6-11(14)17/h4-6,8,10,12-13,16,23H,2-3,7,9H2,1H3,(H,21,22)
InChIKeyCTCDSFZKUARCFJ-UHFFFAOYSA-N
MW402.72 g/mol
LogP4.24
Rot. Bonds8

About 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid

5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid (PubChem CID 174628236) has the molecular formula C17H21BrClNO3 and a molecular weight of 402.72 g/mol. Its IUPAC name is 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid.

Molecular Properties

Compound Name5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
PubChem CID174628236
Molecular FormulaC17H21BrClNO3
Molecular Weight402.72 g/mol
Exact Mass401.04
IUPAC Name5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
SMILESCCCCC(Br)C(Cl)C(CC(=O)O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C17H21BrClNO3/c1-2-3-7-13(18)16(19)12(9-15(21)22)17(23)10-20-14-8-5-4-6-11(14)17/h4-6,8,10,12-13,16,23H,2-3,7,9H2,1H3,(H,21,22)
InChIKeyCTCDSFZKUARCFJ-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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(9S,10R)-9,10-dibromooctadecanoic acid
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(13S,14S)-13,14-dibromodocosanoic acid
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CID 22934266

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
The IUPAC name of 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid (CID 174628236) is 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid.
What is the SMILES notation for 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
The canonical SMILES for 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid is CCCCC(Br)C(Cl)C(CC(=O)O)C1(O)C=Nc2ccccc21.
What is the InChIKey of 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
The InChIKey is CTCDSFZKUARCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNO3/c1-2-3-7-13(18)16(19)12(9-15(21)22)17(23)10-20-14-8-5-4-6-11(14)17/h4-6,8,10,12-13,16,23H,2-3,7,9H2,1H3,(H,21,22).
What are the key properties of 5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid?
5-bromo-4-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-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid is sourced from PubChem (CID 174628236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).