(2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

C33H35N3O4 — CID 98097507

About (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

(2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (PubChem CID 98097507) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
• PubChem CID: 98097507
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2cccc(C(C)=O)c2)cc1
• InChI: InChI=1S/C33H35N3O4/c1-22(37)24-9-8-12-27(19-24)36(31(38)20-25-21-34-30-14-7-6-13-29(25)30)32(23-15-17-28(40-2)18-16-23)33(39)35-26-10-4-3-5-11-26/h6-9,12-19,21,26,32,34H,3-5,10-11,20H2,1-2H3,(H,35,39)/t32-/m0/s1
• InChIKey: CBGKSVPENKILIR-YTTGMZPUSA-N
• XLogP: 6.14
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?

The IUPAC name of (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (CID 98097507) is (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2cccc(C(C)=O)c2)cc1.

What is the InChIKey of (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?

The InChIKey is CBGKSVPENKILIR-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-22(37)24-9-8-12-27(19-24)36(31(38)20-25-21-34-30-14-7-6-13-29(25)30)32(23-15-17-28(40-2)18-16-23)33(39)35-26-10-4-3-5-11-26/h6-9,12-19,21,26,32,34H,3-5,10-11,20H2,1-2H3,(H,35,39)/t32-/m0/s1.

What are the key properties of (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?

(2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 537.66 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98097507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).