N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide

C31H35N3O4 — CID 5055164

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide (PubChem CID 5055164) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
• PubChem CID: 5055164
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
• SMILES: COc1cccc(OC)c1C(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C31H35N3O4/c1-22(2)34(31(36)30-27(37-3)15-10-16-28(30)38-4)21-29(35)33(20-23-11-6-5-7-12-23)18-17-24-19-32-26-14-9-8-13-25(24)26/h5-16,19,22,32H,17-18,20-21H2,1-4H3
• InChIKey: ALNVJQRBFKIDRO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide (CID 5055164) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide is COc1cccc(OC)c1C(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(C)C.

What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?

The InChIKey is ALNVJQRBFKIDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-22(2)34(31(36)30-27(37-3)15-10-16-28(30)38-4)21-29(35)33(20-23-11-6-5-7-12-23)18-17-24-19-32-26-14-9-8-13-25(24)26/h5-16,19,22,32H,17-18,20-21H2,1-4H3.

What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide has a molecular weight of 513.64 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 5055164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).