4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide

C35H43N3O4 — CID 42772306

About 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide

4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 42772306) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 42772306
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H43N3O4/c1-7-19-38(34(40)26-13-15-28(16-14-26)35(2,3)4)24-33(39)37(23-25-12-17-31(41-5)32(21-25)42-6)20-18-27-22-36-30-11-9-8-10-29(27)30/h8-17,21-22,36H,7,18-20,23-24H2,1-6H3
• InChIKey: AFTUUUCPWNPYKF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide?

The IUPAC name of 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 42772306) is 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide?

The InChIKey is AFTUUUCPWNPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-7-19-38(34(40)26-13-15-28(16-14-26)35(2,3)4)24-33(39)37(23-25-12-17-31(41-5)32(21-25)42-6)20-18-27-22-36-30-11-9-8-10-29(27)30/h8-17,21-22,36H,7,18-20,23-24H2,1-6H3.

What are the key properties of 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide?

4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 569.75 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 42772306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).