N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide

C29H30ClN5O3 — CID 91532002

About N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide

N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 91532002) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
• PubChem CID: 91532002
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
• SMILES: CC(=O)NCc1cccc(/C(=N\c2ccc(N(C)C(=O)CN(C)C)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1
• InChI: InChI=1S/C29H30ClN5O3/c1-18(36)31-16-19-6-5-7-20(14-19)28(27-24-13-8-21(30)15-25(24)33-29(27)38)32-22-9-11-23(12-10-22)35(4)26(37)17-34(2)3/h5-15,27H,16-17H2,1-4H3,(H,31,36)(H,33,38)/b32-28+
• InChIKey: FXPOKLYXLPALPY-VEWQFJOQSA-N
• XLogP: 4.36
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.36
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-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?

The IUPAC name of N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide (CID 91532002) is N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide.

What is the SMILES notation for N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?

The canonical SMILES for N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide is CC(=O)NCc1cccc(/C(=N\c2ccc(N(C)C(=O)CN(C)C)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1.

What is the InChIKey of N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?

The InChIKey is FXPOKLYXLPALPY-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-18(36)31-16-19-6-5-7-20(14-19)28(27-24-13-8-21(30)15-25(24)33-29(27)38)32-22-9-11-23(12-10-22)35(4)26(37)17-34(2)3/h5-15,27H,16-17H2,1-4H3,(H,31,36)(H,33,38)/b32-28+.

What are the key properties of N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?

N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 532.04 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 91532002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).