aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine

C29H29Br2N3O4S — CID 159359568

About aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine

aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine (PubChem CID 159359568) has the molecular formula C29H29Br2N3O4S and a molecular weight of 675.44 g/mol. Its IUPAC name is aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine.

Molecular Properties

• Compound Name: aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine
• PubChem CID: 159359568
• Molecular Formula: C29H29Br2N3O4S
• Molecular Weight: 675.44 g/mol
• Exact Mass: 673.02
• IUPAC Name: aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.NC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C10H8BrNO.C9H5BrO2S.C6H7N.C4H9NO/c1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h2-5,12H,1H3;1-4H,(H,11,12);1-5H,7H2;4H,1-3,5H2
• InChIKey: LIJALHKATFEQOE-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 131.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.44
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine?

The IUPAC name of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine (CID 159359568) is aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine.

What is the SMILES notation for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine?

The canonical SMILES for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine is CC(=O)c1cc2ccc(Br)cc2[nH]1.NC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2s1.

What is the InChIKey of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine?

The InChIKey is LIJALHKATFEQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO.C9H5BrO2S.C6H7N.C4H9NO/c1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h2-5,12H,1H3;1-4H,(H,11,12);1-5H,7H2;4H,1-3,5H2.

What are the key properties of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine?

aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine has a molecular weight of 675.44 g/mol, XLogP of 7.50, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine is sourced from PubChem (CID 159359568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).