2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile

C19H18BrN3O2 — CID 158209114

IUPAC2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(CC#N)c3cc(Br)ccc32)C1
InChIInChI=1S/C19H18BrN3O2/c1-2-19(25)23-9-13(10-23)7-16(24)12-22-11-14(5-6-21)17-8-15(20)3-4-18(17)22/h2-4,8,11,13H,1,5,7,9-10,12H2
InChIKeyGBVVGBSOOUIIJQ-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.07
Rot. Bonds6

About 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile

2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile (PubChem CID 158209114) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile
PubChem CID158209114
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(CC#N)c3cc(Br)ccc32)C1
InChIInChI=1S/C19H18BrN3O2/c1-2-19(25)23-9-13(10-23)7-16(24)12-22-11-14(5-6-21)17-8-15(20)3-4-18(17)22/h2-4,8,11,13H,1,5,7,9-10,12H2
InChIKeyGBVVGBSOOUIIJQ-UHFFFAOYSA-N
XLogP3.07
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile?
The IUPAC name of 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile (CID 158209114) is 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile is C=CC(=O)N1CC(CC(=O)Cn2cc(CC#N)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile?
The InChIKey is GBVVGBSOOUIIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-2-19(25)23-9-13(10-23)7-16(24)12-22-11-14(5-6-21)17-8-15(20)3-4-18(17)22/h2-4,8,11,13H,1,5,7,9-10,12H2.
What are the key properties of 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile?
2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile has a molecular weight of 400.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile is sourced from PubChem (CID 158209114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).