2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C32H37Cl2N5O3 — CID 42772417

About 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 42772417) has the molecular formula C32H37Cl2N5O3 and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 42772417
• Molecular Formula: C32H37Cl2N5O3
• Molecular Weight: 610.59 g/mol
• Exact Mass: 609.23
• IUPAC Name: 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C32H37Cl2N5O3/c1-37(2)25-14-12-23(13-15-25)21-38(18-16-24-20-35-28-10-5-4-8-26(24)28)30(40)22-39(17-7-19-42-3)32(41)36-29-11-6-9-27(33)31(29)34/h4-6,8-15,20,35H,7,16-19,21-22H2,1-3H3,(H,36,41)
• InChIKey: HPXFVXQYUGQZRO-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 42772417) is 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is HPXFVXQYUGQZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O3/c1-37(2)25-14-12-23(13-15-25)21-38(18-16-24-20-35-28-10-5-4-8-26(24)28)30(40)22-39(17-7-19-42-3)32(41)36-29-11-6-9-27(33)31(29)34/h4-6,8-15,20,35H,7,16-19,21-22H2,1-3H3,(H,36,41).

What are the key properties of 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 610.59 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 42772417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).