N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen

C31H35Cl2N3O4 — CID 160690563

About N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen (PubChem CID 160690563) has the molecular formula C31H35Cl2N3O4 and a molecular weight of 584.54 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen
• PubChem CID: 160690563
• Molecular Formula: C31H35Cl2N3O4
• Molecular Weight: 584.54 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen
• SMILES: COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CCCOc1ccc(Cl)cc1Cl)C(C)=O.[H][H]
• InChI: InChI=1S/C31H33Cl2N3O4.H2/c1-21(37)36(19-22-8-3-6-11-29(22)39-2)20-25(16-23-18-34-28-10-5-4-9-26(23)28)35-31(38)12-7-15-40-30-14-13-24(32)17-27(30)33;/h3-6,8-11,13-14,17-18,25,34H,7,12,15-16,19-20H2,1-2H3,(H,35,38);1H
• InChIKey: AYJKCTFDXOXRKA-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen?

The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen (CID 160690563) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen.

What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen?

The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CCCOc1ccc(Cl)cc1Cl)C(C)=O.[H][H].

What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen?

The InChIKey is AYJKCTFDXOXRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4.H2/c1-21(37)36(19-22-8-3-6-11-29(22)39-2)20-25(16-23-18-34-28-10-5-4-9-26(23)28)35-31(38)12-7-15-40-30-14-13-24(32)17-27(30)33;/h3-6,8-11,13-14,17-18,25,34H,7,12,15-16,19-20H2,1-2H3,(H,35,38);1H.

What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen?

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen has a molecular weight of 584.54 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(2,4-dichlorophenoxy)butanamide;molecular hydrogen is sourced from PubChem (CID 160690563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).