N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide

C33H39N3O5 — CID 42772006

About N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide (PubChem CID 42772006) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
• PubChem CID: 42772006
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)c2ccccc2OC)cc1OC
• InChI: InChI=1S/C33H39N3O5/c1-23(2)20-36(33(38)27-11-7-9-13-29(27)39-3)22-32(37)35(21-24-14-15-30(40-4)31(18-24)41-5)17-16-25-19-34-28-12-8-6-10-26(25)28/h6-15,18-19,23,34H,16-17,20-22H2,1-5H3
• InChIKey: BSLFMBVHPPPUGA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide (CID 42772006) is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)c2ccccc2OC)cc1OC.

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

The InChIKey is BSLFMBVHPPPUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-23(2)20-36(33(38)27-11-7-9-13-29(27)39-3)22-32(37)35(21-24-14-15-30(40-4)31(18-24)41-5)17-16-25-19-34-28-12-8-6-10-26(25)28/h6-15,18-19,23,34H,16-17,20-22H2,1-5H3.

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

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide has a molecular weight of 557.69 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42772006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).