methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H30N4O4 — CID 91077232

About methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91077232) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91077232
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C(=O)N2CCN(C)[C@@H](C)C2)cc1)c1ccccc1
• InChI: InChI=1S/C30H30N4O4/c1-19-18-34(16-15-33(19)2)29(36)21-9-12-23(13-10-21)31-27(20-7-5-4-6-8-20)26-24-14-11-22(30(37)38-3)17-25(24)32-28(26)35/h4-14,17,19,26H,15-16,18H2,1-3H3,(H,32,35)/b31-27+/t19-,26?/m0/s1
• InChIKey: BRZBULJCXVHJBE-RFCLLQHHSA-N
• XLogP: 4.11
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
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-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91077232) is methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C(=O)N2CCN(C)[C@@H](C)C2)cc1)c1ccccc1.

What is the InChIKey of methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is BRZBULJCXVHJBE-RFCLLQHHSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-19-18-34(16-15-33(19)2)29(36)21-9-12-23(13-10-21)31-27(20-7-5-4-6-8-20)26-24-14-11-22(30(37)38-3)17-25(24)32-28(26)35/h4-14,17,19,26H,15-16,18H2,1-3H3,(H,32,35)/b31-27+/t19-,26?/m0/s1.

What are the key properties of methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91077232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).