N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide

C33H39N3O6 — CID 4572257

About N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide (PubChem CID 4572257) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide
• PubChem CID: 4572257
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide
• SMILES: CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCOC)C(=O)c2cc(OC)cc(OC)c2)cc1
• InChI: InChI=1S/C33H39N3O6/c1-5-42-27-12-10-24(11-13-27)22-35(15-14-25-21-34-31-9-7-6-8-30(25)31)32(37)23-36(16-17-39-2)33(38)26-18-28(40-3)20-29(19-26)41-4/h6-13,18-21,34H,5,14-17,22-23H2,1-4H3
• InChIKey: JYYMWCVUXUKONR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 93.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide (CID 4572257) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide is CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCOC)C(=O)c2cc(OC)cc(OC)c2)cc1.

What is the InChIKey of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide?

The InChIKey is JYYMWCVUXUKONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-5-42-27-12-10-24(11-13-27)22-35(15-14-25-21-34-31-9-7-6-8-30(25)31)32(37)23-36(16-17-39-2)33(38)26-18-28(40-3)20-29(19-26)41-4/h6-13,18-21,34H,5,14-17,22-23H2,1-4H3.

What are the key properties of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide?

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 573.69 g/mol, XLogP of 4.94, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4572257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).