N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide

C28H37N3O2 — CID 42772049

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide (PubChem CID 42772049) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
• PubChem CID: 42772049
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
• SMILES: CC(C)CC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C28H37N3O2/c1-21(2)16-27(32)31(18-22(3)4)20-28(33)30(19-23-10-6-5-7-11-23)15-14-24-17-29-26-13-9-8-12-25(24)26/h5-13,17,21-22,29H,14-16,18-20H2,1-4H3
• InChIKey: IPYMXBQJMIBVQO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide?

The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide (CID 42772049) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide.

What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide?

The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide is CC(C)CC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)CC(C)C.

What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide?

The InChIKey is IPYMXBQJMIBVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-21(2)16-27(32)31(18-22(3)4)20-28(33)30(19-23-10-6-5-7-11-23)15-14-24-17-29-26-13-9-8-12-25(24)26/h5-13,17,21-22,29H,14-16,18-20H2,1-4H3.

What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide?

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide has a molecular weight of 447.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 42772049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).