WOKCZJHFODBSMM-RGEXLXHISA-N

C₃₀H₂₆ClF₃N₄O₅ — CID 59406634

About WOKCZJHFODBSMM-RGEXLXHISA-N

WOKCZJHFODBSMM-RGEXLXHISA-N (PubChem CID 59406634) has the molecular formula C₃₀H₂₆ClF₃N₄O₅ and a molecular weight of 615.01 g/mol. Its IUPAC name is ethyl 3-[2-[(Z)-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

Molecular Properties

• Compound Name: WOKCZJHFODBSMM-RGEXLXHISA-N
• PubChem CID: 59406634
• Molecular Formula: C₃₀H₂₆ClF₃N₄O₅
• Molecular Weight: 615.01 g/mol
• Exact Mass: 614.15
• IUPAC Name: ethyl 3-[2-[(Z)-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
• SMILES: CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc32)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C30H26ClF3N4O5/c1-2-43-26(40)11-8-17-24(37-23-4-3-5-25(39)27(17)23)14-19-18-12-15(7-10-22(18)38-28(19)41)35-29(42)36-16-6-9-21(31)20(13-16)30(32,33)34/h6-7,9-10,12-14,37H,2-5,8,11H2,1H3,(H,38,41)(H2,35,36,42)/b19-14-
• InChIKey: WOKCZJHFODBSMM-RGEXLXHISA-N
• XLogP: 6.84
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.01
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of WOKCZJHFODBSMM-RGEXLXHISA-N?

The IUPAC name of WOKCZJHFODBSMM-RGEXLXHISA-N (CID 59406634) is ethyl 3-[2-[(Z)-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

What is the SMILES notation for WOKCZJHFODBSMM-RGEXLXHISA-N?

The canonical SMILES for WOKCZJHFODBSMM-RGEXLXHISA-N is CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc32)[nH]c2c1C(=O)CCC2.

What is the InChIKey of WOKCZJHFODBSMM-RGEXLXHISA-N?

The InChIKey is WOKCZJHFODBSMM-RGEXLXHISA-N. The full InChI is InChI=1S/C30H26ClF3N4O5/c1-2-43-26(40)11-8-17-24(37-23-4-3-5-25(39)27(17)23)14-19-18-12-15(7-10-22(18)38-28(19)41)35-29(42)36-16-6-9-21(31)20(13-16)30(32,33)34/h6-7,9-10,12-14,37H,2-5,8,11H2,1H3,(H,38,41)(H2,35,36,42)/b19-14-.

What are the key properties of WOKCZJHFODBSMM-RGEXLXHISA-N?

WOKCZJHFODBSMM-RGEXLXHISA-N has a molecular weight of 615.01 g/mol, XLogP of 6.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for WOKCZJHFODBSMM-RGEXLXHISA-N is sourced from PubChem (CID 59406634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59406634 — identifiers, structure, computed properties (public domain)

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