1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

C33H37Cl2N3O3 — CID 78008443

About 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (PubChem CID 78008443) has the molecular formula C33H37Cl2N3O3 and a molecular weight of 594.58 g/mol. Its IUPAC name is 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
• PubChem CID: 78008443
• Molecular Formula: C33H37Cl2N3O3
• Molecular Weight: 594.58 g/mol
• Exact Mass: 593.22
• IUPAC Name: 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
• SMILES: CNC(=O)C(C)Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)c(Cl)cc1Cl
• InChI: InChI=1S/C33H37Cl2N3O3/c1-18(2)23-9-8-10-24(13-23)20(4)37-33(40)25-11-12-30-27(14-25)19(3)21(5)38(30)17-26-15-31(29(35)16-28(26)34)41-22(6)32(39)36-7/h8-16,18,20,22H,17H2,1-7H3,(H,36,39)(H,37,40)
• InChIKey: ZFNVIPJHYMRKQN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The IUPAC name of 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (CID 78008443) is 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

What is the SMILES notation for 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The canonical SMILES for 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is CNC(=O)C(C)Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)c(Cl)cc1Cl.

What is the InChIKey of 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The InChIKey is ZFNVIPJHYMRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O3/c1-18(2)23-9-8-10-24(13-23)20(4)37-33(40)25-11-12-30-27(14-25)19(3)21(5)38(30)17-26-15-31(29(35)16-28(26)34)41-22(6)32(39)36-7/h8-16,18,20,22H,17H2,1-7H3,(H,36,39)(H,37,40).

What are the key properties of 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide has a molecular weight of 594.58 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,4-dichloro-5-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 78008443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).