6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride

C34H46Br2ClN5O4S — CID 160582232

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride (PubChem CID 160582232) has the molecular formula C34H46Br2ClN5O4S and a molecular weight of 816.10 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride
• PubChem CID: 160582232
• Molecular Formula: C34H46Br2ClN5O4S
• Molecular Weight: 816.10 g/mol
• Exact Mass: 813.13
• IUPAC Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.CN1CCC(N2CCCC(N)C2)CC1.Cl.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C11H23N3.C10H8BrNO.C9H5BrO2S.C4H9NO.ClH/c1-13-7-4-11(5-8-13)14-6-2-3-10(12)9-14;1-6(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;5-4-1-2-6-3-4;/h10-11H,2-9,12H2,1H3;2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;1H
• InChIKey: AVGZVLUYXZOIGS-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 137.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.10
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride?

The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride (CID 160582232) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride.

What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride?

The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride is CC(=O)c1cc2ccc(Br)cc2[nH]1.CN1CCC(N2CCCC(N)C2)CC1.Cl.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.

What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride?

The InChIKey is AVGZVLUYXZOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3.C10H8BrNO.C9H5BrO2S.C4H9NO.ClH/c1-13-7-4-11(5-8-13)14-6-2-3-10(12)9-14;1-6(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;5-4-1-2-6-3-4;/h10-11H,2-9,12H2,1H3;2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;1H.

What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride?

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride has a molecular weight of 816.10 g/mol, XLogP of 7.15, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride is sourced from PubChem (CID 160582232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).