[(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

C28H26FN3O7 — CID 147789572

IUPAC[(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESC/C=C\C=C(/C)COC(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C28H26FN3O7/c1-3-4-5-17(2)16-38-28(35)31-15-21(39-27(34)18-6-9-20(10-7-18)32(36)37)13-25(31)26(33)23-14-30-24-12-19(29)8-11-22(23)24/h3-12,14,21,25,30H,13,15-16H2,1-2H3/b4-3-,17-5+/t21-,25-/m0/s1
InChIKeyHJJAVBCPEMQGNY-DHILDNHASA-N
MW535.53 g/mol
LogP5.36
Rot. Bonds8

About [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

[(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 147789572) has the molecular formula C28H26FN3O7 and a molecular weight of 535.53 g/mol. Its IUPAC name is [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID147789572
Molecular FormulaC28H26FN3O7
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name[(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESC/C=C\C=C(/C)COC(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C28H26FN3O7/c1-3-4-5-17(2)16-38-28(35)31-15-21(39-27(34)18-6-9-20(10-7-18)32(36)37)13-25(31)26(33)23-14-30-24-12-19(29)8-11-22(23)24/h3-12,14,21,25,30H,13,15-16H2,1-2H3/b4-3-,17-5+/t21-,25-/m0/s1
InChIKeyHJJAVBCPEMQGNY-DHILDNHASA-N
XLogP5.36
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.36
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
[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
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1H-indole-3-carboxylate
CID 16310784
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 [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (CID 147789572) is [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is C/C=C\C=C(/C)COC(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is HJJAVBCPEMQGNY-DHILDNHASA-N. The full InChI is InChI=1S/C28H26FN3O7/c1-3-4-5-17(2)16-38-28(35)31-15-21(39-27(34)18-6-9-20(10-7-18)32(36)37)13-25(31)26(33)23-14-30-24-12-19(29)8-11-22(23)24/h3-12,14,21,25,30H,13,15-16H2,1-2H3/b4-3-,17-5+/t21-,25-/m0/s1.
What are the key properties of [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
[(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 535.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-2-methylhexa-2,4-dienyl] (2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 147789572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).