7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

C10H16BrNO2 — CID 170905475

IUPAC7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESCC1CC(Br)C2NC(C(=O)O)CC2C1
InChIInChI=1S/C10H16BrNO2/c1-5-2-6-4-8(10(13)14)12-9(6)7(11)3-5/h5-9,12H,2-4H2,1H3,(H,13,14)
InChIKeyWXRPLGZSWNAOAE-UHFFFAOYSA-N
MW262.15 g/mol
LogP1.61
Rot. Bonds1

About 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (PubChem CID 170905475) has the molecular formula C10H16BrNO2 and a molecular weight of 262.15 g/mol. Its IUPAC name is 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
PubChem CID170905475
Molecular FormulaC10H16BrNO2
Molecular Weight262.15 g/mol
Exact Mass261.04
IUPAC Name7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESCC1CC(Br)C2NC(C(=O)O)CC2C1
InChIInChI=1S/C10H16BrNO2/c1-5-2-6-4-8(10(13)14)12-9(6)7(11)3-5/h5-9,12H,2-4H2,1H3,(H,13,14)
InChIKeyWXRPLGZSWNAOAE-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid 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 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The IUPAC name of 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (CID 170905475) is 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is CC1CC(Br)C2NC(C(=O)O)CC2C1.
What is the InChIKey of 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The InChIKey is WXRPLGZSWNAOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2/c1-5-2-6-4-8(10(13)14)12-9(6)7(11)3-5/h5-9,12H,2-4H2,1H3,(H,13,14).
What are the key properties of 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid has a molecular weight of 262.15 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170905475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).