(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide

C₂₇H₂₉N₃O₃ — CID 151821417

About (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide

(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide (PubChem CID 151821417) has the molecular formula C₂₇H₂₉N₃O₃ and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
• PubChem CID: 151821417
• Molecular Formula: C₂₇H₂₉N₃O₃
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
• SMILES: COc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H](N)c4ccccc4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C27H29N3O3/c1-16(2)24-20-15-19(29-27(31)25(28)17-8-6-5-7-9-17)11-12-21(20)30-26(24)18-10-13-22(32-3)23(14-18)33-4/h5-16,25,30H,28H2,1-4H3,(H,29,31)/t25-/m0/s1
• InChIKey: SCSASTCUJSMKTR-VWLOTQADSA-N
• XLogP: 5.61
• TPSA: 89.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?

The IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide (CID 151821417) is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide.

What is the SMILES notation for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?

The canonical SMILES for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide is COc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H](N)c4ccccc4)cc3c2C(C)C)cc1OC.

What is the InChIKey of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?

The InChIKey is SCSASTCUJSMKTR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16(2)24-20-15-19(29-27(31)25(28)17-8-6-5-7-9-17)11-12-21(20)30-26(24)18-10-13-22(32-3)23(14-18)33-4/h5-16,25,30H,28H2,1-4H3,(H,29,31)/t25-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?

(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide has a molecular weight of 443.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide is sourced from PubChem (CID 151821417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151821417 — identifiers, structure, computed properties (public domain)

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