tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate

C24H32FNO4 — CID 118321688

IUPACtert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate
SMILESCCCCC1CCC(C(=O)C2C(=O)N(C(=O)OC(C)(C)C)c3ccc(F)cc32)CC1
InChIInChI=1S/C24H32FNO4/c1-5-6-7-15-8-10-16(11-9-15)21(27)20-18-14-17(25)12-13-19(18)26(22(20)28)23(29)30-24(2,3)4/h12-16,20H,5-11H2,1-4H3
InChIKeyZWRQLEALCHAIKI-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate

tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate (PubChem CID 118321688) has the molecular formula C24H32FNO4 and a molecular weight of 417.52 g/mol. Its IUPAC name is tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate
PubChem CID118321688
Molecular FormulaC24H32FNO4
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Nametert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate
SMILESCCCCC1CCC(C(=O)C2C(=O)N(C(=O)OC(C)(C)C)c3ccc(F)cc32)CC1
InChIInChI=1S/C24H32FNO4/c1-5-6-7-15-8-10-16(11-9-15)21(27)20-18-14-17(25)12-13-19(18)26(22(20)28)23(29)30-24(2,3)4/h12-16,20H,5-11H2,1-4H3
InChIKeyZWRQLEALCHAIKI-UHFFFAOYSA-N
XLogP5.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-butylcyclohexanecarbonyl)-2-oxo-N-phenyl-3H-indole-1-carboxamide
CID 118321683
tert-butyl (3R)-5-fluoro-3-(2-methylphenyl)-2-oxo-3H-indole-1-carboxylate
CID 166807948
tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 134951169
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83763781
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
CID 139259427
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate (CID 118321688) is tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate is CCCCC1CCC(C(=O)C2C(=O)N(C(=O)OC(C)(C)C)c3ccc(F)cc32)CC1.
What is the InChIKey of tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate?
The InChIKey is ZWRQLEALCHAIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO4/c1-5-6-7-15-8-10-16(11-9-15)21(27)20-18-14-17(25)12-13-19(18)26(22(20)28)23(29)30-24(2,3)4/h12-16,20H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate?
tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 118321688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).