3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one

C42H59ClN6O3 — CID 90993234

About 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one

3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 90993234) has the molecular formula C42H59ClN6O3 and a molecular weight of 731.43 g/mol. Its IUPAC name is 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one
• PubChem CID: 90993234
• Molecular Formula: C42H59ClN6O3
• Molecular Weight: 731.43 g/mol
• Exact Mass: 730.43
• IUPAC Name: 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one
• SMILES: CCCCCCCCCCCCCCCCN(CCCN(C)C)c1ccc(/N=C(\c2ccc(N)c([N+](=O)[O-])c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C42H59ClN6O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-48(29-18-27-47(2)3)35-23-21-34(22-24-35)45-41(32-19-26-37(44)39(30-32)49(51)52)40-36-25-20-33(43)31-38(36)46-42(40)50/h19-26,30-31,40H,4-18,27-29,44H2,1-3H3,(H,46,50)/b45-41+
• InChIKey: LJFYWQIHHIBFSY-LYMKOHMFSA-N
• XLogP: 10.93
• TPSA: 117.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.43
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one (CID 90993234) is 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one is CCCCCCCCCCCCCCCCN(CCCN(C)C)c1ccc(/N=C(\c2ccc(N)c([N+](=O)[O-])c2)C2C(=O)Nc3cc(Cl)ccc32)cc1.

What is the InChIKey of 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

The InChIKey is LJFYWQIHHIBFSY-LYMKOHMFSA-N. The full InChI is InChI=1S/C42H59ClN6O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-48(29-18-27-47(2)3)35-23-21-34(22-24-35)45-41(32-19-26-37(44)39(30-32)49(51)52)40-36-25-20-33(43)31-38(36)46-42(40)50/h19-26,30-31,40H,4-18,27-29,44H2,1-3H3,(H,46,50)/b45-41+.

What are the key properties of 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 731.43 g/mol, XLogP of 10.93, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-(4-amino-3-nitrophenyl)-N-[4-[3-(dimethylamino)propyl-hexadecylamino]phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90993234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).