5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide

C29H28FN3O3 — CID 91289979

About 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide

5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide (PubChem CID 91289979) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide.

Molecular Properties

• Compound Name: 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
• PubChem CID: 91289979
• Molecular Formula: C29H28FN3O3
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.21
• IUPAC Name: 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
• SMILES: CCCOc1ccc(-c2ccc(F)c(C#N)c2)cc1C(=O)NC(CO)[C@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C29H28FN3O3/c1-3-12-36-28-11-9-20(19-8-10-25(30)21(13-19)15-31)14-23(28)29(35)33-27(17-34)18(2)24-16-32-26-7-5-4-6-22(24)26/h4-11,13-14,16,18,27,32,34H,3,12,17H2,1-2H3,(H,33,35)/t18-,27?/m1/s1
• InChIKey: GPJHWLSIWXSFGX-XZATXCMXSA-N
• XLogP: 5.53
• TPSA: 98.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The IUPAC name of 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide (CID 91289979) is 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide.

What is the SMILES notation for 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The canonical SMILES for 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2ccc(F)c(C#N)c2)cc1C(=O)NC(CO)[C@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The InChIKey is GPJHWLSIWXSFGX-XZATXCMXSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-3-12-36-28-11-9-20(19-8-10-25(30)21(13-19)15-31)14-23(28)29(35)33-27(17-34)18(2)24-16-32-26-7-5-4-6-22(24)26/h4-11,13-14,16,18,27,32,34H,3,12,17H2,1-2H3,(H,33,35)/t18-,27?/m1/s1.

What are the key properties of 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide has a molecular weight of 485.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 91289979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).