2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

C31H30FN3O4 — CID 3190745

About 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 3190745) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• PubChem CID: 3190745
• Molecular Formula: C31H30FN3O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H30FN3O4/c32-22-12-10-20(11-13-22)30(31(37)34-23-6-2-1-3-7-23)35(24-14-15-27-28(17-24)39-19-38-27)29(36)16-21-18-33-26-9-5-4-8-25(21)26/h4-5,8-15,17-18,23,30,33H,1-3,6-7,16,19H2,(H,34,37)
• InChIKey: WTJHIDSBOAHWAB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 3190745) is 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The InChIKey is WTJHIDSBOAHWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c32-22-12-10-20(11-13-22)30(31(37)34-23-6-2-1-3-7-23)35(24-14-15-27-28(17-24)39-19-38-27)29(36)16-21-18-33-26-9-5-4-8-25(21)26/h4-5,8-15,17-18,23,30,33H,1-3,6-7,16,19H2,(H,34,37).

What are the key properties of 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 527.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3190745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).