3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C30H32BrN3O3 — CID 4104063

About 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 4104063) has the molecular formula C30H32BrN3O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 4104063
• Molecular Formula: C30H32BrN3O3
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.16
• IUPAC Name: 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)cc1
• InChI: InChI=1S/C30H32BrN3O3/c1-21(2)34(30(36)23-7-6-8-25(31)17-23)20-29(35)33(19-22-11-13-26(37-3)14-12-22)16-15-24-18-32-28-10-5-4-9-27(24)28/h4-14,17-18,21,32H,15-16,19-20H2,1-3H3
• InChIKey: SZSRVNZPSYDBFX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 4104063) is 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)cc1.

What is the InChIKey of 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is SZSRVNZPSYDBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3/c1-21(2)34(30(36)23-7-6-8-25(31)17-23)20-29(35)33(19-22-11-13-26(37-3)14-12-22)16-15-24-18-32-28-10-5-4-9-27(24)28/h4-14,17-18,21,32H,15-16,19-20H2,1-3H3.

What are the key properties of 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 562.51 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4104063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).