5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide

C27H27N3O3S — CID 69332672

About 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide

5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide (PubChem CID 69332672) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide.

Molecular Properties

• Compound Name: 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
• PubChem CID: 69332672
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
• SMILES: CCCOc1ccc(-c2ccc(C#N)s2)cc1C(=O)NC(CO)[C@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C27H27N3O3S/c1-3-12-33-25-10-8-18(26-11-9-19(14-28)34-26)13-21(25)27(32)30-24(16-31)17(2)22-15-29-23-7-5-4-6-20(22)23/h4-11,13,15,17,24,29,31H,3,12,16H2,1-2H3,(H,30,32)/t17-,24?/m1/s1
• InChIKey: FAUQBFAPDGHJAA-BPNWFJGMSA-N
• XLogP: 5.45
• TPSA: 98.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The IUPAC name of 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide (CID 69332672) is 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide.

What is the SMILES notation for 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The canonical SMILES for 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2ccc(C#N)s2)cc1C(=O)NC(CO)[C@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The InChIKey is FAUQBFAPDGHJAA-BPNWFJGMSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-12-33-25-10-8-18(26-11-9-19(14-28)34-26)13-21(25)27(32)30-24(16-31)17(2)22-15-29-23-7-5-4-6-20(22)23/h4-11,13,15,17,24,29,31H,3,12,16H2,1-2H3,(H,30,32)/t17-,24?/m1/s1.

What are the key properties of 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide has a molecular weight of 473.60 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 69332672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).