(2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C29H29N5O5 — CID 135837979

About (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

(2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135837979) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• PubChem CID: 135837979
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• SMILES: CN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)OCC(N)=O)ccc23)cc1
• InChI: InChI=1S/C29H29N5O5/c1-33(2)16-25(36)34(3)21-12-10-20(11-13-21)31-27(18-7-5-4-6-8-18)26-22-14-9-19(15-23(22)32-28(26)37)29(38)39-17-24(30)35/h4-15,32,37H,16-17H2,1-3H3,(H2,30,35)/b31-27+
• InChIKey: SHXRXYFLAYSDQB-TVKQRKNISA-N
• XLogP: 3.21
• TPSA: 141.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The IUPAC name of (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135837979) is (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

What is the SMILES notation for (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The canonical SMILES for (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is CN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)OCC(N)=O)ccc23)cc1.

What is the InChIKey of (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The InChIKey is SHXRXYFLAYSDQB-TVKQRKNISA-N. The full InChI is InChI=1S/C29H29N5O5/c1-33(2)16-25(36)34(3)21-12-10-20(11-13-21)31-27(18-7-5-4-6-8-18)26-22-14-9-19(15-23(22)32-28(26)37)29(38)39-17-24(30)35/h4-15,32,37H,16-17H2,1-3H3,(H2,30,35)/b31-27+.

What are the key properties of (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

(2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl) 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135837979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).