6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide

C17H26BrNO2 — CID 146418024

IUPAC6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
SMILESBr.CC1N(CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C17H25NO2.BrH/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,19,20);1H
InChIKeyPQJUXGQNZCESMS-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.40
Rot. Bonds6

About 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide

6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide (PubChem CID 146418024) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide.

Molecular Properties

Compound Name6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
PubChem CID146418024
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
SMILESBr.CC1N(CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C17H25NO2.BrH/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,19,20);1H
InChIKeyPQJUXGQNZCESMS-UHFFFAOYSA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide 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 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide?
The IUPAC name of 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide (CID 146418024) is 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide.
What is the SMILES notation for 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide?
The canonical SMILES for 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide is Br.CC1N(CCCCCC(=O)O)c2ccccc2C1(C)C.
What is the InChIKey of 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide?
The InChIKey is PQJUXGQNZCESMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.BrH/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,19,20);1H.
What are the key properties of 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide?
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide has a molecular weight of 356.30 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide is sourced from PubChem (CID 146418024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).