(E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one

C19H13BrN2O — CID 134141204

IUPAC(E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C19H13BrN2O/c20-13-6-7-14-12(10-21-18(14)9-13)5-8-19(23)16-11-22-17-4-2-1-3-15(16)17/h1-11,21-22H/b8-5+
InChIKeyKAFGCMFBWNKEAI-VMPITWQZSA-N
MW365.23 g/mol
LogP5.31
Rot. Bonds3

About (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one

(E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 134141204) has the molecular formula C19H13BrN2O and a molecular weight of 365.23 g/mol. Its IUPAC name is (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID134141204
Molecular FormulaC19H13BrN2O
Molecular Weight365.23 g/mol
Exact Mass364.02
IUPAC Name(E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C19H13BrN2O/c20-13-6-7-14-12(10-21-18(14)9-13)5-8-19(23)16-11-22-17-4-2-1-3-15(16)17/h1-11,21-22H/b8-5+
InChIKeyKAFGCMFBWNKEAI-VMPITWQZSA-N
XLogP5.31
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.23
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one (CID 134141204) is (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is KAFGCMFBWNKEAI-VMPITWQZSA-N. The full InChI is InChI=1S/C19H13BrN2O/c20-13-6-7-14-12(10-21-18(14)9-13)5-8-19(23)16-11-22-17-4-2-1-3-15(16)17/h1-11,21-22H/b8-5+.
What are the key properties of (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one?
(E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 365.23 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 134141204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).