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

C19H13BrN2O — CID 123915501

IUPAC3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c[nH]c2cc(Br)ccc12)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H13BrN2O/c20-14-6-7-15-13(11-21-17(15)10-14)5-8-19(23)18-9-12-3-1-2-4-16(12)22-18/h1-11,21-22H
InChIKeyADLUUMXAZYFEKP-UHFFFAOYSA-N
MW365.23 g/mol
LogP5.31
Rot. Bonds3

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

3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one (PubChem CID 123915501) has the molecular formula C19H13BrN2O and a molecular weight of 365.23 g/mol. Its IUPAC name is 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
PubChem CID123915501
Molecular FormulaC19H13BrN2O
Molecular Weight365.23 g/mol
Exact Mass364.02
IUPAC Name3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c[nH]c2cc(Br)ccc12)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H13BrN2O/c20-14-6-7-15-13(11-21-17(15)10-14)5-8-19(23)18-9-12-3-1-2-4-16(12)22-18/h1-11,21-22H
InChIKeyADLUUMXAZYFEKP-UHFFFAOYSA-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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Related Compounds

(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
CID 12618365
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 122220626
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 172907290
(E)-N-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 16878167
6-bromo-3-(3-bromoprop-1-enyl)-1H-indole
CID 169476751
3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 2834982
1H-indole-2-carbothioic S-acid
CID 4713092
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one (CID 123915501) is 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one is O=C(C=Cc1c[nH]c2cc(Br)ccc12)c1cc2ccccc2[nH]1.
What is the InChIKey of 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one?
The InChIKey is ADLUUMXAZYFEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O/c20-14-6-7-15-13(11-21-17(15)10-14)5-8-19(23)18-9-12-3-1-2-4-16(12)22-18/h1-11,21-22H.
What are the key properties of 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one?
3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-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 3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 123915501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).