(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid

C11H8BrNO2 — CID 14847255

IUPAC(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C11H8BrNO2/c12-8-2-3-9-7(1-4-11(14)15)6-13-10(9)5-8/h1-6,13H,(H,14,15)/b4-1+
InChIKeyNUNQCVSBJJKCRS-DAFODLJHSA-N
MW266.09 g/mol
LogP3.03
Rot. Bonds2

About (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid

(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 14847255) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
PubChem CID14847255
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C11H8BrNO2/c12-8-2-3-9-7(1-4-11(14)15)6-13-10(9)5-8/h1-6,13H,(H,14,15)/b4-1+
InChIKeyNUNQCVSBJJKCRS-DAFODLJHSA-N
XLogP3.03
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.03
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

3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 123915501
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
6-bromo-3-(3-bromoprop-1-enyl)-1H-indole
CID 169476751
3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 172907290
6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole
CID 15416729
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 2834982
N-(6-bromo-1H-indol-3-yl)acetamide
CID 70122849

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid (CID 14847255) is (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is NUNQCVSBJJKCRS-DAFODLJHSA-N. The full InChI is InChI=1S/C11H8BrNO2/c12-8-2-3-9-7(1-4-11(14)15)6-13-10(9)5-8/h1-6,13H,(H,14,15)/b4-1+.
What are the key properties of (E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 266.09 g/mol, XLogP of 3.03, 2 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)prop-2-enoic acid is sourced from PubChem (CID 14847255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).