(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one

C20H13BrN2O — CID 175518638

IUPAC(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C20H13BrN2O/c21-14-8-5-13(6-9-14)7-10-18(24)20-19-16(11-12-22-20)15-3-1-2-4-17(15)23-19/h1-12,23H/b10-7+
InChIKeyZZVHUWWGIMSWFX-JXMROGBWSA-N
MW377.24 g/mol
LogP5.37
Rot. Bonds3

About (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (PubChem CID 175518638) has the molecular formula C20H13BrN2O and a molecular weight of 377.24 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
PubChem CID175518638
Molecular FormulaC20H13BrN2O
Molecular Weight377.24 g/mol
Exact Mass376.02
IUPAC Name(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C20H13BrN2O/c21-14-8-5-13(6-9-14)7-10-18(24)20-19-16(11-12-22-20)15-3-1-2-4-17(15)23-19/h1-12,23H/b10-7+
InChIKeyZZVHUWWGIMSWFX-JXMROGBWSA-N
XLogP5.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.24
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (CID 175518638) is (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)c1nccc2c1[nH]c1ccccc12.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The InChIKey is ZZVHUWWGIMSWFX-JXMROGBWSA-N. The full InChI is InChI=1S/C20H13BrN2O/c21-14-8-5-13(6-9-14)7-10-18(24)20-19-16(11-12-22-20)15-3-1-2-4-17(15)23-19/h1-12,23H/b10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one has a molecular weight of 377.24 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 175518638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).