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

C30H28FN3O7 — CID 143838660

IUPACbenzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane
SMILESCC.O=C(OC1CC(C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H22FN3O7.C2H6/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;1-2/h1-12,14,21,25,30H,13,15-16H2;1-2H3
InChIKeyVLHDZKFUHLUBQI-UHFFFAOYSA-N
MW561.57 g/mol
LogP6.06
Rot. Bonds7

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

benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane (PubChem CID 143838660) has the molecular formula C30H28FN3O7 and a molecular weight of 561.57 g/mol. Its IUPAC name is benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane
PubChem CID143838660
Molecular FormulaC30H28FN3O7
Molecular Weight561.57 g/mol
Exact Mass561.19
IUPAC Namebenzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane
SMILESCC.O=C(OC1CC(C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H22FN3O7.C2H6/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;1-2/h1-12,14,21,25,30H,13,15-16H2;1-2H3
InChIKeyVLHDZKFUHLUBQI-UHFFFAOYSA-N
XLogP6.06
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 56.06
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'}

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Related Compounds

4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190882
[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606097
methyl 3-[[8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzoate
CID 10479619
ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541512
1-[2-(1H-Indol-3-yl)-2-oxo-acetyl]-piperidine-3-carboxylic acid benzyl ester
CID 15547888
ethyl 2-[[2-[2-acetamido-3-(1H-indol-3-yl)propanoyl]oxyacetyl]amino]benzoate
CID 16281374
[2-(4-acetylanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492821
1H-indol-5-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 164610646
methyl 4-(2-(1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)-2-oxoacetamido)benzoate
CID 4091063
ethyl (2R)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541513
methyl 4-[({1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-oxopyrrolidin-3-yl}carbonyl)amino]benzoate
CID 16489578

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane?
The IUPAC name of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane (CID 143838660) is benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane?
The canonical SMILES for benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane is CC.O=C(OC1CC(C(=O)c2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane?
The InChIKey is VLHDZKFUHLUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O7.C2H6/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;1-2/h1-12,14,21,25,30H,13,15-16H2;1-2H3.
What are the key properties of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane?
benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane has a molecular weight of 561.57 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 143838660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).