(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide

C34H37N3O5 — CID 98097728

About (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide

(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide (PubChem CID 98097728) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 98097728
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C34H37N3O5/c1-2-40-27-15-12-23(13-16-27)33(34(39)36-25-8-4-3-5-9-25)37(26-14-17-30-31(21-26)42-19-18-41-30)32(38)20-24-22-35-29-11-7-6-10-28(24)29/h6-7,10-17,21-22,25,33,35H,2-5,8-9,18-20H2,1H3,(H,36,39)/t33-/m1/s1
• InChIKey: GNOWQSKKKUIOHK-MGBGTMOVSA-N
• XLogP: 6.10
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide (CID 98097728) is (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide?

The InChIKey is GNOWQSKKKUIOHK-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-2-40-27-15-12-23(13-16-27)33(34(39)36-25-8-4-3-5-9-25)37(26-14-17-30-31(21-26)42-19-18-41-30)32(38)20-24-22-35-29-11-7-6-10-28(24)29/h6-7,10-17,21-22,25,33,35H,2-5,8-9,18-20H2,1H3,(H,36,39)/t33-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide?

(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide has a molecular weight of 567.69 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98097728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).