methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate

C29H32N2O3 — CID 153350620

About methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate

methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 153350620) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate
• PubChem CID: 153350620
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate
• SMILES: COC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1
• InChI: InChI=1S/C29H32N2O3/c1-19(2)31-11-10-25-26(23-7-5-6-21(13-23)17-30)14-22(15-27(25)31)18-34-28-12-20(3)8-9-24(28)16-29(32)33-4/h5-15,19H,16-18,30H2,1-4H3
• InChIKey: BDRCNASWQPSGJZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate?

The IUPAC name of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate (CID 153350620) is methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate?

The canonical SMILES for methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate is COC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1.

What is the InChIKey of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate?

The InChIKey is BDRCNASWQPSGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-19(2)31-11-10-25-26(23-7-5-6-21(13-23)17-30)14-22(15-27(25)31)18-34-28-12-20(3)8-9-24(28)16-29(32)33-4/h5-15,19H,16-18,30H2,1-4H3.

What are the key properties of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate?

methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 456.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 153350620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).