4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid

C12H16BrNO2 — CID 156789625

IUPAC4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid
SMILESCN1CC(C)(C)C2C1=CC(C(=O)O)=CC2Br
InChIInChI=1S/C12H16BrNO2/c1-12(2)6-14(3)9-5-7(11(15)16)4-8(13)10(9)12/h4-5,8,10H,6H2,1-3H3,(H,15,16)
InChIKeyOCCFYCHRROBMSR-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.25
Rot. Bonds1

About 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid

4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid (PubChem CID 156789625) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid
PubChem CID156789625
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid
SMILESCN1CC(C)(C)C2C1=CC(C(=O)O)=CC2Br
InChIInChI=1S/C12H16BrNO2/c1-12(2)6-14(3)9-5-7(11(15)16)4-8(13)10(9)12/h4-5,8,10H,6H2,1-3H3,(H,15,16)
InChIKeyOCCFYCHRROBMSR-UHFFFAOYSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid?
The IUPAC name of 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid (CID 156789625) is 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid.
What is the SMILES notation for 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid?
The canonical SMILES for 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid is CN1CC(C)(C)C2C1=CC(C(=O)O)=CC2Br.
What is the InChIKey of 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid?
The InChIKey is OCCFYCHRROBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2)6-14(3)9-5-7(11(15)16)4-8(13)10(9)12/h4-5,8,10H,6H2,1-3H3,(H,15,16).
What are the key properties of 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid?
4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid has a molecular weight of 286.17 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid is sourced from PubChem (CID 156789625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).