4-(5-bromoindol-1-yl)but-2-enoic acid

C12H10BrNO2 — CID 76940467

IUPAC4-(5-bromoindol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCn1ccc2cc(Br)ccc21
InChIInChI=1S/C12H10BrNO2/c13-10-3-4-11-9(8-10)5-7-14(11)6-1-2-12(15)16/h1-5,7-8H,6H2,(H,15,16)
InChIKeyCPQJBKZXMSDDOV-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.04
Rot. Bonds3

About 4-(5-bromoindol-1-yl)but-2-enoic acid

4-(5-bromoindol-1-yl)but-2-enoic acid (PubChem CID 76940467) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 4-(5-bromoindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(5-bromoindol-1-yl)but-2-enoic acid
PubChem CID76940467
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name4-(5-bromoindol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCn1ccc2cc(Br)ccc21
InChIInChI=1S/C12H10BrNO2/c13-10-3-4-11-9(8-10)5-7-14(11)6-1-2-12(15)16/h1-5,7-8H,6H2,(H,15,16)
InChIKeyCPQJBKZXMSDDOV-UHFFFAOYSA-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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Related Compounds

4-(5-methoxyindol-1-yl)but-2-enoic acid
CID 76940468
(E)-4-indol-1-ylbut-2-enoic acid
CID 62344116
(E)-4-(4-bromoindol-1-yl)but-2-enoic acid
CID 115351450
5-(5-bromoindol-1-yl)pentanoic acid
CID 43152065
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
4-(6-nitroindol-1-yl)but-2-enoic acid
CID 76940715
N-[(5-bromoindol-1-yl)methyl]acetamide
CID 173119259
2-(5-bromoindol-1-yl)-N-(4-bromophenyl)acetamide
CID 4291378
bis[(2S)-2-amino-1-(5-bromoindol-1-yl)propan-2-yl] (E)-but-2-enedioate
CID 67737630
5-[(5-bromoindol-1-yl)methyl]furan-3-carboxylic acid
CID 62269393
2-(5-bromoindol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 62024127
(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 39310431

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromoindol-1-yl)but-2-enoic acid?
The IUPAC name of 4-(5-bromoindol-1-yl)but-2-enoic acid (CID 76940467) is 4-(5-bromoindol-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(5-bromoindol-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(5-bromoindol-1-yl)but-2-enoic acid is O=C(O)C=CCn1ccc2cc(Br)ccc21.
What is the InChIKey of 4-(5-bromoindol-1-yl)but-2-enoic acid?
The InChIKey is CPQJBKZXMSDDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c13-10-3-4-11-9(8-10)5-7-14(11)6-1-2-12(15)16/h1-5,7-8H,6H2,(H,15,16).
What are the key properties of 4-(5-bromoindol-1-yl)but-2-enoic acid?
4-(5-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 4-(5-bromoindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).