N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide

C28H37N3O2 — CID 3612525

About N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 3612525) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide
• PubChem CID: 3612525
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide
• SMILES: Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)CC(C)C)C(C)C)cc1
• InChI: InChI=1S/C28H37N3O2/c1-20(2)16-27(32)31(21(3)4)19-28(33)30(18-23-12-10-22(5)11-13-23)15-14-24-17-29-26-9-7-6-8-25(24)26/h6-13,17,20-21,29H,14-16,18-19H2,1-5H3
• InChIKey: HEGAEILWQRGPRL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide (CID 3612525) is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide.

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

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide is Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)CC(C)C)C(C)C)cc1.

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

The InChIKey is HEGAEILWQRGPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20(2)16-27(32)31(21(3)4)19-28(33)30(18-23-12-10-22(5)11-13-23)15-14-24-17-29-26-9-7-6-8-25(24)26/h6-13,17,20-21,29H,14-16,18-19H2,1-5H3.

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

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 447.62 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 3612525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).