[2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate

C25H29N5O8S — CID 4566238

About [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate

[2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate (PubChem CID 4566238) has the molecular formula C25H29N5O8S and a molecular weight of 559.60 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate
• PubChem CID: 4566238
• Molecular Formula: C25H29N5O8S
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.17
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate
• SMILES: CN(C)C(=O)COC(=O)C(Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H29N5O8S/c1-28(2)24(31)16-38-25(32)22(13-17-15-26-20-6-4-3-5-19(17)20)27-21-8-7-18(14-23(21)30(33)34)39(35,36)29-9-11-37-12-10-29/h3-8,14-15,22,26-27H,9-13,16H2,1-2H3
• InChIKey: NOXSOHDSNCXQRY-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 164.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate (CID 4566238) is [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate.

What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate is CN(C)C(=O)COC(=O)C(Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate?

The InChIKey is NOXSOHDSNCXQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O8S/c1-28(2)24(31)16-38-25(32)22(13-17-15-26-20-6-4-3-5-19(17)20)27-21-8-7-18(14-23(21)30(33)34)39(35,36)29-9-11-37-12-10-29/h3-8,14-15,22,26-27H,9-13,16H2,1-2H3.

What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate?

[2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate has a molecular weight of 559.60 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate is sourced from PubChem (CID 4566238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).