(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one

C18H21BrN2O — CID 16750948

IUPAC(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/N2CCCC2)c2cc(Br)ccc21
InChIInChI=1S/C18H21BrN2O/c1-13(2)21-12-16(15-11-14(19)5-6-17(15)21)18(22)7-10-20-8-3-4-9-20/h5-7,10-13H,3-4,8-9H2,1-2H3/b10-7+
InChIKeyOZDPIHMBRNXBJJ-JXMROGBWSA-N
MW361.28 g/mol
LogP4.78
Rot. Bonds4

About (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one

(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 16750948) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID16750948
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/N2CCCC2)c2cc(Br)ccc21
InChIInChI=1S/C18H21BrN2O/c1-13(2)21-12-16(15-11-14(19)5-6-17(15)21)18(22)7-10-20-8-3-4-9-20/h5-7,10-13H,3-4,8-9H2,1-2H3/b10-7+
InChIKeyOZDPIHMBRNXBJJ-JXMROGBWSA-N
XLogP4.78
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one (CID 16750948) is (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one is CC(C)n1cc(C(=O)/C=C/N2CCCC2)c2cc(Br)ccc21.
What is the InChIKey of (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is OZDPIHMBRNXBJJ-JXMROGBWSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-13(2)21-12-16(15-11-14(19)5-6-17(15)21)18(22)7-10-20-8-3-4-9-20/h5-7,10-13H,3-4,8-9H2,1-2H3/b10-7+.
What are the key properties of (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 361.28 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 16750948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).