5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole

C13H14BrN — CID 106986488

IUPAC5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole
SMILESCC#CCCC1CNc2ccc(Br)cc21
InChIInChI=1S/C13H14BrN/c1-2-3-4-5-10-9-15-13-7-6-11(14)8-12(10)13/h6-8,10,15H,4-5,9H2,1H3
InChIKeyDZMUTJCNSIVURU-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.76
Rot. Bonds2

About 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole

5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole (PubChem CID 106986488) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole
PubChem CID106986488
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole
SMILESCC#CCCC1CNc2ccc(Br)cc21
InChIInChI=1S/C13H14BrN/c1-2-3-4-5-10-9-15-13-7-6-11(14)8-12(10)13/h6-8,10,15H,4-5,9H2,1H3
InChIKeyDZMUTJCNSIVURU-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole?
The IUPAC name of 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole (CID 106986488) is 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole?
The canonical SMILES for 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole is CC#CCCC1CNc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole?
The InChIKey is DZMUTJCNSIVURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN/c1-2-3-4-5-10-9-15-13-7-6-11(14)8-12(10)13/h6-8,10,15H,4-5,9H2,1H3.
What are the key properties of 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole?
5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole has a molecular weight of 264.17 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole is sourced from PubChem (CID 106986488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).