(3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C29H22F2N4O3 — CID 58499296

About (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

(3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 58499296) has the molecular formula C29H22F2N4O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
• PubChem CID: 58499296
• Molecular Formula: C29H22F2N4O3
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.17
• IUPAC Name: (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
• SMILES: O=C1Nc2cc(/C=C/CCC(=O)c3cccn(Nc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ccc[nH]1
• InChI: InChI=1S/C29H22F2N4O3/c30-24-12-10-20(17-25(24)31)34-35-14-4-7-22(29(35)38)27(36)8-2-1-5-18-9-11-21-23(16-19-6-3-13-32-19)28(37)33-26(21)15-18/h1,3-7,9-17,32,34H,2,8H2,(H,33,37)/b5-1+,23-16-
• InChIKey: XTGWRBTYVNLOEG-BSNAKAKSSA-N
• XLogP: 5.50
• TPSA: 95.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
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 (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?

The IUPAC name of (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 58499296) is (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

What is the SMILES notation for (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?

The canonical SMILES for (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2cc(/C=C/CCC(=O)c3cccn(Nc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ccc[nH]1.

What is the InChIKey of (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?

The InChIKey is XTGWRBTYVNLOEG-BSNAKAKSSA-N. The full InChI is InChI=1S/C29H22F2N4O3/c30-24-12-10-20(17-25(24)31)34-35-14-4-7-22(29(35)38)27(36)8-2-1-5-18-9-11-21-23(16-19-6-3-13-32-19)28(37)33-26(21)15-18/h1,3-7,9-17,32,34H,2,8H2,(H,33,37)/b5-1+,23-16-.

What are the key properties of (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?

(3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 512.52 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 58499296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).