2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

C37H48N4O3 — CID 3681609

About 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 3681609) has the molecular formula C37H48N4O3 and a molecular weight of 596.82 g/mol. Its IUPAC name is 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 3681609
• Molecular Formula: C37H48N4O3
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.37
• IUPAC Name: 2-[butyl-[[2,6-di(propan-2-yl)phenyl]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)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C37H48N4O3/c1-7-8-21-41(37(43)39-36-31(26(2)3)13-11-14-32(36)27(4)5)25-35(42)40(24-28-16-18-30(44-6)19-17-28)22-20-29-23-38-34-15-10-9-12-33(29)34/h9-19,23,26-27,38H,7-8,20-22,24-25H2,1-6H3,(H,39,43)
• InChIKey: XUSGPEKNJDWXNA-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 3681609) is 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[butyl-[[2,6-di(propan-2-yl)phenyl]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)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is XUSGPEKNJDWXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3/c1-7-8-21-41(37(43)39-36-31(26(2)3)13-11-14-32(36)27(4)5)25-35(42)40(24-28-16-18-30(44-6)19-17-28)22-20-29-23-38-34-15-10-9-12-33(29)34/h9-19,23,26-27,38H,7-8,20-22,24-25H2,1-6H3,(H,39,43).

What are the key properties of 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 596.82 g/mol, XLogP of 8.33, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3681609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).