3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

C31H31N5O5 — CID 71168897

About 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 71168897) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 71168897
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C31H31N5O5/c1-41-19-18-35-29(26-20-32-27-9-5-4-6-23(26)27)28(24-7-2-3-8-25(24)30(35)37)31(38)34-16-14-33(15-17-34)21-10-12-22(13-11-21)36(39)40/h2-13,20,28-29,32H,14-19H2,1H3
• InChIKey: OPTRTNJYIJNMII-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (CID 71168897) is 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1c1c[nH]c2ccccc12.

What is the InChIKey of 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is OPTRTNJYIJNMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-41-19-18-35-29(26-20-32-27-9-5-4-6-23(26)27)28(24-7-2-3-8-25(24)30(35)37)31(38)34-16-14-33(15-17-34)21-10-12-22(13-11-21)36(39)40/h2-13,20,28-29,32H,14-19H2,1H3.

What are the key properties of 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 553.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71168897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).