Benzindopyrine
Basic information
- CAS
16571-59-8- Standard SMILES
c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1- InChIKey
VRJCKJKZCZLXBK-UHFFFAOYSA-N- Molecular formula
- C22H20N2
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.16264865
Overview
Benzindopyrine is a small molecule drug. Benzindopyrine has a monoisotopic molecular weight of 312.16 Da.
Names & identifiers
- Preferred name
- Benzindopyrine
- IUPAC
- 1-benzyl-3-(2-pyridin-4-ylethyl)indole
- English name
- 1-Benzyl-3-[2-(4-pyridyl)ethyl]-1H-indole
- Molecular formula
- C22H20N2
- Molecular weight
- 312.41
Names & synonyms
Benzindopyrine16571-59-8Benzindopyrine [INN]bencindopirinaUNII-21Y024X5FO21Y024X5FODTXSID401680171-BENZYL-3-(2-(4-PYRIDYL)ETHYL)INDOLE1H-INDOLE, 1-(PHENYLMETHYL)-3-(2-(4-PYRIDINYL)ETHYL)1-benzyl-3-[2-(4-pyridyl)ethyl]indolebenzindopyrinumRefChem:118141
Show more names
1H-Indole, 1-(phenylmethyl)-3-[2-(4-pyridinyl)ethyl]-
DTXCID40905081-benzyl-3-(2-pyridin-4-ylethyl)indole1-Benzyl-3-[2-(4-pyridyl)ethyl]-1H-indolePurbenzindole1-benzyl-3-[2-(pyridin-4-yl)ethyl]-1H-indoleOprea1_282467SCHEMBL124173orb2815702
Database identifiers
- CAS
16571-59-8- PubChem CID
- 21770
- DTXSID
DTXSID40168017- ChEMBL
CHEMBL2110797- UNII
- 21Y024X5FO
- Nikkaji
- J9.043C
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Boiling point
- 225 · 225-230 °C(Press: 0.3 Torr)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- 6.03 · 6.03±0.10(Predicted)
- FDA UNII
- 21 Y024X5FO · 21Y024X5FO
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Related reactions
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Compound notes
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