5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde

C13H17BrN2OS — CID 145018691

IUPAC5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde
SMILESCC(C)(C)NSc1cc2c(cc1Br)CCN2C=O
InChIInChI=1S/C13H17BrN2OS/c1-13(2,3)15-18-12-7-11-9(6-10(12)14)4-5-16(11)8-17/h6-8,15H,4-5H2,1-3H3
InChIKeyCLYYTDSODUIKMD-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.36
Rot. Bonds3

About 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde

5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde (PubChem CID 145018691) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde
PubChem CID145018691
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde
SMILESCC(C)(C)NSc1cc2c(cc1Br)CCN2C=O
InChIInChI=1S/C13H17BrN2OS/c1-13(2,3)15-18-12-7-11-9(6-10(12)14)4-5-16(11)8-17/h6-8,15H,4-5H2,1-3H3
InChIKeyCLYYTDSODUIKMD-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde?
The IUPAC name of 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde (CID 145018691) is 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde is CC(C)(C)NSc1cc2c(cc1Br)CCN2C=O.
What is the InChIKey of 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde?
The InChIKey is CLYYTDSODUIKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-13(2,3)15-18-12-7-11-9(6-10(12)14)4-5-16(11)8-17/h6-8,15H,4-5H2,1-3H3.
What are the key properties of 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde?
5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 329.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(tert-butylamino)sulfanyl-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 145018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).