(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide

C28H28FN3O2S — CID 1430249

About (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide

(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide (PubChem CID 1430249) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide
• PubChem CID: 1430249
• Molecular Formula: C28H28FN3O2S
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.19
• IUPAC Name: (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide
• SMILES: O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1
• InChI: InChI=1S/C28H28FN3O2S/c29-20-12-14-22(15-13-20)32(26(33)17-19-18-30-24-10-5-4-9-23(19)24)27(25-11-6-16-35-25)28(34)31-21-7-2-1-3-8-21/h4-6,9-16,18,21,27,30H,1-3,7-8,17H2,(H,31,34)/t27-/m1/s1
• InChIKey: VORMGWQWGHROCU-HHHXNRCGSA-N
• XLogP: 6.13
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide (CID 1430249) is (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide is O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1.

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

The InChIKey is VORMGWQWGHROCU-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c29-20-12-14-22(15-13-20)32(26(33)17-19-18-30-24-10-5-4-9-23(19)24)27(25-11-6-16-35-25)28(34)31-21-7-2-1-3-8-21/h4-6,9-16,18,21,27,30H,1-3,7-8,17H2,(H,31,34)/t27-/m1/s1.

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

(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide has a molecular weight of 489.62 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(4-fluoro-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1430249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).