5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide

C₂₈H₂₉FN₂O₄ — CID 159935743

About 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide

5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide (PubChem CID 159935743) has the molecular formula C₂₈H₂₉FN₂O₄ and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide.

Molecular Properties

• Compound Name: 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
• PubChem CID: 159935743
• Molecular Formula: C₂₈H₂₉FN₂O₄
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.21
• IUPAC Name: 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
• SMILES: CCCOc1ccc(-c2cc(OC)ccc2F)cc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C28H29FN2O4/c1-3-12-35-27-11-8-18(23-15-21(34-2)9-10-25(23)29)14-24(27)28(33)31-20(17-32)13-19-16-30-26-7-5-4-6-22(19)26/h4-11,14-16,20,30,32H,3,12-13,17H2,1-2H3,(H,31,33)/t20-/m0/s1
• InChIKey: XCTMPTLXFQBFOE-FQEVSTJZSA-N
• XLogP: 5.10
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide?

The IUPAC name of 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide (CID 159935743) is 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide.

What is the SMILES notation for 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide?

The canonical SMILES for 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2cc(OC)ccc2F)cc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide?

The InChIKey is XCTMPTLXFQBFOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-3-12-35-27-11-8-18(23-15-21(34-2)9-10-25(23)29)14-24(27)28(33)31-20(17-32)13-19-16-30-26-7-5-4-6-22(19)26/h4-11,14-16,20,30,32H,3,12-13,17H2,1-2H3,(H,31,33)/t20-/m0/s1.

What are the key properties of 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide?

5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide has a molecular weight of 476.55 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 159935743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159935743 — identifiers, structure, computed properties (public domain)

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