benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

C28H22FN3O7 — CID 58097621

IUPACbenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1C[C@@H](C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H22FN3O7/c29-19-8-11-22-23(14-30-24(22)12-19)26(33)25-13-21(39-27(34)18-6-9-20(10-7-18)32(36)37)15-31(25)28(35)38-16-17-4-2-1-3-5-17/h1-12,14,21,25,30H,13,15-16H2/t21-,25-/m0/s1
InChIKeyOCLQNWWJJDSYOH-OFVILXPXSA-N
MW531.50 g/mol
LogP5.03
Rot. Bonds7

About benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 58097621) has the molecular formula C28H22FN3O7 and a molecular weight of 531.50 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID58097621
Molecular FormulaC28H22FN3O7
Molecular Weight531.50 g/mol
Exact Mass531.14
IUPAC Namebenzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1C[C@@H](C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H22FN3O7/c29-19-8-11-22-23(14-30-24(22)12-19)26(33)25-13-21(39-27(34)18-6-9-20(10-7-18)32(36)37)15-31(25)28(35)38-16-17-4-2-1-3-5-17/h1-12,14,21,25,30H,13,15-16H2/t21-,25-/m0/s1
InChIKeyOCLQNWWJJDSYOH-OFVILXPXSA-N
XLogP5.03
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (CID 58097621) is benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is O=C(O[C@H]1C[C@@H](C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is OCLQNWWJJDSYOH-OFVILXPXSA-N. The full InChI is InChI=1S/C28H22FN3O7/c29-19-8-11-22-23(14-30-24(22)12-19)26(33)25-13-21(39-27(34)18-6-9-20(10-7-18)32(36)37)15-31(25)28(35)38-16-17-4-2-1-3-5-17/h1-12,14,21,25,30H,13,15-16H2/t21-,25-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 531.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58097621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).