methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate

C32H35N3O6 — CID 18709611

About methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate

methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate (PubChem CID 18709611) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate
• PubChem CID: 18709611
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
• InChI: InChI=1S/C32H35N3O6/c1-22(36)35(19-24-8-4-7-11-30(24)39-2)20-26(17-25-18-33-29-10-6-5-9-28(25)29)34-31(37)21-41-27-14-12-23(13-15-27)16-32(38)40-3/h4-15,18,26,33H,16-17,19-21H2,1-3H3,(H,34,37)/t26-/m1/s1
• InChIKey: UNOZMNLLKUJZFG-AREMUKBSSA-N
• XLogP: 4.05
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

The IUPAC name of methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate (CID 18709611) is methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1.

What is the InChIKey of methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

The InChIKey is UNOZMNLLKUJZFG-AREMUKBSSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-22(36)35(19-24-8-4-7-11-30(24)39-2)20-26(17-25-18-33-29-10-6-5-9-28(25)29)34-31(37)21-41-27-14-12-23(13-15-27)16-32(38)40-3/h4-15,18,26,33H,16-17,19-21H2,1-3H3,(H,34,37)/t26-/m1/s1.

What are the key properties of methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate has a molecular weight of 557.65 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 18709611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).