N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide

C30H33N3O5 — CID 11756257

About N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide

N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide (PubChem CID 11756257) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide
• PubChem CID: 11756257
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide
• SMILES: COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
• InChI: InChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)/t25-/m1/s1
• InChIKey: DSTYJOGFMWNGFG-RUZDIDTESA-N
• XLogP: 3.82
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide?

The IUPAC name of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide (CID 11756257) is N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide.

What is the SMILES notation for N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide?

The canonical SMILES for N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide is COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O.

What is the InChIKey of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide?

The InChIKey is DSTYJOGFMWNGFG-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)/t25-/m1/s1.

What are the key properties of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide?

N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide has a molecular weight of 515.61 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide is sourced from PubChem (CID 11756257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).