[5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate

C20H16FN3O5 — CID 152755854

IUPAC[5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate
SMILESO=C(OC1CNC(C(=O)c2c[nH]c3cc(F)ccc23)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16FN3O5/c21-12-3-6-15-16(10-23-17(15)7-12)19(25)18-8-14(9-22-18)29-20(26)11-1-4-13(5-2-11)24(27)28/h1-7,10,14,18,22-23H,8-9H2
InChIKeyZDCXJZBMQDJZRS-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.99
Rot. Bonds5

About [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate

[5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate (PubChem CID 152755854) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate
PubChem CID152755854
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC Name[5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate
SMILESO=C(OC1CNC(C(=O)c2c[nH]c3cc(F)ccc23)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16FN3O5/c21-12-3-6-15-16(10-23-17(15)7-12)19(25)18-8-14(9-22-18)29-20(26)11-1-4-13(5-2-11)24(27)28/h1-7,10,14,18,22-23H,8-9H2
InChIKeyZDCXJZBMQDJZRS-UHFFFAOYSA-N
XLogP2.99
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
[2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate
CID 2689569
2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine
CID 4976400
[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606097
ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541512
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
6-fluoro-5-[4-(oxolan-2-yl)phenyl]-1H-indole-3-carboxylic acid
CID 89837065
1H-indol-5-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 164610646
1H-indol-4-ylmethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 164621512
[2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2704518
[2-(4-carbamoylanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492808

Frequently Asked Questions

What is the IUPAC name of [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate?
The IUPAC name of [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate (CID 152755854) is [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate?
The canonical SMILES for [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate is O=C(OC1CNC(C(=O)c2c[nH]c3cc(F)ccc23)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate?
The InChIKey is ZDCXJZBMQDJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5/c21-12-3-6-15-16(10-23-17(15)7-12)19(25)18-8-14(9-22-18)29-20(26)11-1-4-13(5-2-11)24(27)28/h1-7,10,14,18,22-23H,8-9H2.
What are the key properties of [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate?
[5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate has a molecular weight of 397.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-fluoro-1H-indole-3-carbonyl)pyrrolidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 152755854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).