2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C31H35FN4O4 — CID 5099921

About 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 5099921) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 5099921
• Molecular Formula: C31H35FN4O4
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.26
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1ccc(OC)cc1OC
• InChI: InChI=1S/C31H35FN4O4/c1-4-16-36(31(38)34-28-14-13-25(39-2)18-29(28)40-3)21-30(37)35(20-22-9-11-24(32)12-10-22)17-15-23-19-33-27-8-6-5-7-26(23)27/h5-14,18-19,33H,4,15-17,20-21H2,1-3H3,(H,34,38)
• InChIKey: CYRSDAPAAAWZQJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 5099921) is 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1ccc(OC)cc1OC.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is CYRSDAPAAAWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-4-16-36(31(38)34-28-14-13-25(39-2)18-29(28)40-3)21-30(37)35(20-22-9-11-24(32)12-10-22)17-15-23-19-33-27-8-6-5-7-26(23)27/h5-14,18-19,33H,4,15-17,20-21H2,1-3H3,(H,34,38).

What are the key properties of 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 546.64 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 5099921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).