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

C30H32N4O4 — CID 135405065

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

methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135405065) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• PubChem CID: 135405065
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C30H32N4O4/c1-20(35)34(18-8-17-33(2)3)24-14-12-23(13-15-24)31-28(21-9-6-5-7-10-21)27-25-16-11-22(30(37)38-4)19-26(25)32-29(27)36/h5-7,9-16,19,32,36H,8,17-18H2,1-4H3/b31-28+
• InChIKey: YUGAQWBIOKQVPV-CCFHIKDMSA-N
• XLogP: 5.13
• TPSA: 98.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135405065) is methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1.

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

The InChIKey is YUGAQWBIOKQVPV-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-20(35)34(18-8-17-33(2)3)24-14-12-23(13-15-24)31-28(21-9-6-5-7-10-21)27-25-16-11-22(30(37)38-4)19-26(25)32-29(27)36/h5-7,9-16,19,32,36H,8,17-18H2,1-4H3/b31-28+.

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

methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135405065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).