N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide

C28H35Cl2N3O2 — CID 3637218

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

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide (PubChem CID 3637218) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
• PubChem CID: 3637218
• Molecular Formula: C28H35Cl2N3O2
• Molecular Weight: 516.51 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
• SMILES: CCCCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C
• InChI: InChI=1S/C28H35Cl2N3O2/c1-4-5-10-27(34)33(17-20(2)3)19-28(35)32(18-21-11-12-24(29)25(30)15-21)14-13-22-16-31-26-9-7-6-8-23(22)26/h6-9,11-12,15-16,20,31H,4-5,10,13-14,17-19H2,1-3H3
• InChIKey: VJRFERPSNOULNO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide (CID 3637218) is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide.

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

The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide is CCCCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)CC(C)C.

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

The InChIKey is VJRFERPSNOULNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c1-4-5-10-27(34)33(17-20(2)3)19-28(35)32(18-21-11-12-24(29)25(30)15-21)14-13-22-16-31-26-9-7-6-8-23(22)26/h6-9,11-12,15-16,20,31H,4-5,10,13-14,17-19H2,1-3H3.

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

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide has a molecular weight of 516.51 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide is sourced from PubChem (CID 3637218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).