N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide

C31H34ClN5O3 — CID 91011066

About N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide

N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide (PubChem CID 91011066) has the molecular formula C31H34ClN5O3 and a molecular weight of 560.10 g/mol. Its IUPAC name is N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide
• PubChem CID: 91011066
• Molecular Formula: C31H34ClN5O3
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cccc(/C(=N\c2ccc(N(CCCN(C)C)C(C)=O)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1
• InChI: InChI=1S/C31H34ClN5O3/c1-20(38)33-19-22-7-5-8-23(17-22)30(29-27-14-9-24(32)18-28(27)35-31(29)40)34-25-10-12-26(13-11-25)37(21(2)39)16-6-15-36(3)4/h5,7-14,17-18,29H,6,15-16,19H2,1-4H3,(H,33,38)(H,35,40)/b34-30+
• InChIKey: HMTNMVBBUZBFBY-VBMGMRCRSA-N
• XLogP: 5.14
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide (CID 91011066) is N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(/C(=N\c2ccc(N(CCCN(C)C)C(C)=O)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1.

What is the InChIKey of N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide?

The InChIKey is HMTNMVBBUZBFBY-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H34ClN5O3/c1-20(38)33-19-22-7-5-8-23(17-22)30(29-27-14-9-24(32)18-28(27)35-31(29)40)34-25-10-12-26(13-11-25)37(21(2)39)16-6-15-36(3)4/h5,7-14,17-18,29H,6,15-16,19H2,1-4H3,(H,33,38)(H,35,40)/b34-30+.

What are the key properties of N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide?

N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide has a molecular weight of 560.10 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 91011066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).