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

C49H42F2N5NaO12 — CID 158165165

IUPACsodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide
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.O=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C28H22FN3O7.C21H19FN2O4.Na.H2O/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;22-14-6-7-16-17(10-23-18(16)8-14)20(26)19-9-15(25)11-24(19)21(27)28-12-13-4-2-1-3-5-13;;/h1-12,14,21,25,30H,13,15-16H2;1-8,10,15,19,23,25H,9,11-12H2;;1H2/q;;+1;/p-1/t21-,25-;15-,19-;;/m00../s1
InChIKeyFWTDLJKISNBUEU-DOAFYPIISA-M
MW953.88 g/mol
LogP5.12
Rot. Bonds11

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

sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide (PubChem CID 158165165) has the molecular formula C49H42F2N5NaO12 and a molecular weight of 953.88 g/mol. Its IUPAC name is sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide
PubChem CID158165165
Molecular FormulaC49H42F2N5NaO12
Molecular Weight953.88 g/mol
Exact Mass953.27
IUPAC Namesodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide
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.O=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C28H22FN3O7.C21H19FN2O4.Na.H2O/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;22-14-6-7-16-17(10-23-18(16)8-14)20(26)19-9-15(25)11-24(19)21(27)28-12-13-4-2-1-3-5-13;;/h1-12,14,21,25,30H,13,15-16H2;1-8,10,15,19,23,25H,9,11-12H2;;1H2/q;;+1;/p-1/t21-,25-;15-,19-;;/m00../s1
InChIKeyFWTDLJKISNBUEU-DOAFYPIISA-M
XLogP5.12
TPSA244.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.88
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,4R)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate
CID 58097617
benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate
CID 58097618
benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 58097621
2-(6-Fluoro-1H-indole-3-carbonyl)-4-hydroxy-pyrrolidine-1-carboxylic acid benzyl ester
CID 66809409
2-(6-Fluoro-1H-indole-3-carbonyl)-4-(4-nitro-benzoyloxy)-pyrrolidine-1-carboxylic acid benzyl ester
CID 66809662
benzyl (2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 70803063
benzyl (2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate
CID 118527612
[(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 147789572
[5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate
CID 152755854
benzyl (2S)-2-carbonochloridoyl-4,4-difluoropyrrolidine-1-carboxylate;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2S)-4,4-difluoro-2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;6-fluoro-1H-indole
CID 158789141
[(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid
CID 123938486
benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane
CID 143838660

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide?
The IUPAC name of sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide (CID 158165165) is sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide.
What is the SMILES notation for sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide?
The canonical SMILES for sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide 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.O=C(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide?
The InChIKey is FWTDLJKISNBUEU-DOAFYPIISA-M. The full InChI is InChI=1S/C28H22FN3O7.C21H19FN2O4.Na.H2O/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;22-14-6-7-16-17(10-23-18(16)8-14)20(26)19-9-15(25)11-24(19)21(27)28-12-13-4-2-1-3-5-13;;/h1-12,14,21,25,30H,13,15-16H2;1-8,10,15,19,23,25H,9,11-12H2;;1H2/q;;+1;/p-1/t21-,25-;15-,19-;;/m00../s1.
What are the key properties of sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide?
sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide has a molecular weight of 953.88 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;hydroxide is sourced from PubChem (CID 158165165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).