(E)-4-(4-bromoindol-1-yl)but-2-enoic acid

C12H10BrNO2 — CID 115351450

IUPAC(E)-4-(4-bromoindol-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1ccc2c(Br)cccc21
InChIInChI=1S/C12H10BrNO2/c13-10-3-1-4-11-9(10)6-8-14(11)7-2-5-12(15)16/h1-6,8H,7H2,(H,15,16)/b5-2+
InChIKeyMIDYDYPOMBHODO-GORDUTHDSA-N
MW280.12 g/mol
LogP3.04
Rot. Bonds3

About (E)-4-(4-bromoindol-1-yl)but-2-enoic acid

(E)-4-(4-bromoindol-1-yl)but-2-enoic acid (PubChem CID 115351450) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is (E)-4-(4-bromoindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-bromoindol-1-yl)but-2-enoic acid
PubChem CID115351450
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name(E)-4-(4-bromoindol-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1ccc2c(Br)cccc21
InChIInChI=1S/C12H10BrNO2/c13-10-3-1-4-11-9(10)6-8-14(11)7-2-5-12(15)16/h1-6,8H,7H2,(H,15,16)/b5-2+
InChIKeyMIDYDYPOMBHODO-GORDUTHDSA-N
XLogP3.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.04
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)-4-(4-bromoindol-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(4-bromoindol-1-yl)but-2-enoic acid (CID 115351450) is (E)-4-(4-bromoindol-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-bromoindol-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-bromoindol-1-yl)but-2-enoic acid is O=C(O)/C=C/Cn1ccc2c(Br)cccc21.
What is the InChIKey of (E)-4-(4-bromoindol-1-yl)but-2-enoic acid?
The InChIKey is MIDYDYPOMBHODO-GORDUTHDSA-N. The full InChI is InChI=1S/C12H10BrNO2/c13-10-3-1-4-11-9(10)6-8-14(11)7-2-5-12(15)16/h1-6,8H,7H2,(H,15,16)/b5-2+.
What are the key properties of (E)-4-(4-bromoindol-1-yl)but-2-enoic acid?
(E)-4-(4-bromoindol-1-yl)but-2-enoic acid has a molecular weight of 280.12 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromoindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 115351450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).