(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one

C25H27N3O6 — CID 23985886

About (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one

(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23985886) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23985886
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCC3=O)c2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C25H27N3O6/c1-17(6-2-3-13-29)25(32)21-15-20(28(33)34)10-11-22(21)27(24(25)31)16-18-7-4-8-19(14-18)26-12-5-9-23(26)30/h2,4,6-8,10-11,14-15,17,29,32H,3,5,9,12-13,16H2,1H3/b6-2+/t17-,25+/m1/s1
• InChIKey: WMRKWHJTAGHBDT-BTPIVCKTSA-N
• XLogP: 3.03
• TPSA: 124.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (CID 23985886) is (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one.

What is the SMILES notation for (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCC3=O)c2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is WMRKWHJTAGHBDT-BTPIVCKTSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-17(6-2-3-13-29)25(32)21-15-20(28(33)34)10-11-22(21)27(24(25)31)16-18-7-4-8-19(14-18)26-12-5-9-23(26)30/h2,4,6-8,10-11,14-15,17,29,32H,3,5,9,12-13,16H2,1H3/b6-2+/t17-,25+/m1/s1.

What are the key properties of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 465.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23985886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).