2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

C31H34F2N4O3 — CID 42770613

About 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 42770613) has the molecular formula C31H34F2N4O3 and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 42770613
• Molecular Formula: C31H34F2N4O3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.26
• IUPAC Name: 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C31H34F2N4O3/c1-3-4-16-37(31(39)35-29-14-11-24(32)18-27(29)33)21-30(38)36(20-22-9-12-25(40-2)13-10-22)17-15-23-19-34-28-8-6-5-7-26(23)28/h5-14,18-19,34H,3-4,15-17,20-21H2,1-2H3,(H,35,39)
• InChIKey: WZMDSMXOCDCXKE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 42770613) is 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is WZMDSMXOCDCXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O3/c1-3-4-16-37(31(39)35-29-14-11-24(32)18-27(29)33)21-30(38)36(20-22-9-12-25(40-2)13-10-22)17-15-23-19-34-28-8-6-5-7-26(23)28/h5-14,18-19,34H,3-4,15-17,20-21H2,1-2H3,(H,35,39).

What are the key properties of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 548.63 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 42770613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).