2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C37H49N3O3 — CID 98407171

About 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 98407171) has the molecular formula C37H49N3O3 and a molecular weight of 583.82 g/mol. Its IUPAC name is 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 98407171
• Molecular Formula: C37H49N3O3
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.38
• IUPAC Name: 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COc1ccccc1C
• InChI: InChI=1S/C37H49N3O3/c1-6-7-21-39(25-32(41)27-43-35-15-11-8-12-28(35)2)26-36(42)40(24-29-16-18-31(19-17-29)37(3,4)5)22-20-30-23-38-34-14-10-9-13-33(30)34/h8-19,23,32,38,41H,6-7,20-22,24-27H2,1-5H3/t32-/m1/s1
• InChIKey: VKEFOSCWQNXSIT-JGCGQSQUSA-N
• XLogP: 6.89
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 98407171) is 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COc1ccccc1C.

What is the InChIKey of 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is VKEFOSCWQNXSIT-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H49N3O3/c1-6-7-21-39(25-32(41)27-43-35-15-11-8-12-28(35)2)26-36(42)40(24-29-16-18-31(19-17-29)37(3,4)5)22-20-30-23-38-34-14-10-9-13-33(30)34/h8-19,23,32,38,41H,6-7,20-22,24-27H2,1-5H3/t32-/m1/s1.

What are the key properties of 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 583.82 g/mol, XLogP of 6.89, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 98407171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).