5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one

C31H33N5O3 — CID 57042693

About 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one

5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 57042693) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one
• PubChem CID: 57042693
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc2c(c1)CCNC2)c1ccc(CCN2CCCCC2)cc1
• InChI: InChI=1S/C31H33N5O3/c37-31-29(27-19-26(36(38)39)10-11-28(27)34-31)30(33-25-9-8-24-20-32-14-12-23(24)18-25)22-6-4-21(5-7-22)13-17-35-15-2-1-3-16-35/h4-11,18-19,29,32H,1-3,12-17,20H2,(H,34,37)/b33-30+
• InChIKey: JJWWBKJWWITRRY-KKYHWDRJSA-N
• XLogP: 5.13
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
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'}, {'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 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one?

The IUPAC name of 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one (CID 57042693) is 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc2c(c1)CCNC2)c1ccc(CCN2CCCCC2)cc1.

What is the InChIKey of 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one?

The InChIKey is JJWWBKJWWITRRY-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H33N5O3/c37-31-29(27-19-26(36(38)39)10-11-28(27)34-31)30(33-25-9-8-24-20-32-14-12-23(24)18-25)22-6-4-21(5-7-22)13-17-35-15-2-1-3-16-35/h4-11,18-19,29,32H,1-3,12-17,20H2,(H,34,37)/b33-30+.

What are the key properties of 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one?

5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 523.64 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57042693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).