tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate

C22H33FN2O3 — CID 70221563

IUPACtert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCN1c2c(F)cccc2CC1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33FN2O3/c1-22(2,3)28-21(26)24-11-6-9-17(15-24)19-14-16-8-5-10-18(23)20(16)25(19)12-7-13-27-4/h5,8,10,17,19H,6-7,9,11-15H2,1-4H3
InChIKeyZMRHWTSXUKHJJX-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate (PubChem CID 70221563) has the molecular formula C22H33FN2O3 and a molecular weight of 392.52 g/mol. Its IUPAC name is tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
PubChem CID70221563
Molecular FormulaC22H33FN2O3
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Nametert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCN1c2c(F)cccc2CC1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33FN2O3/c1-22(2,3)28-21(26)24-11-6-9-17(15-24)19-14-16-8-5-10-18(23)20(16)25(19)12-7-13-27-4/h5,8,10,17,19H,6-7,9,11-15H2,1-4H3
InChIKeyZMRHWTSXUKHJJX-UHFFFAOYSA-N
XLogP4.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate (CID 70221563) is tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate is COCCCN1c2c(F)cccc2CC1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZMRHWTSXUKHJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3/c1-22(2,3)28-21(26)24-11-6-9-17(15-24)19-14-16-8-5-10-18(23)20(16)25(19)12-7-13-27-4/h5,8,10,17,19H,6-7,9,11-15H2,1-4H3.
What are the key properties of tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-fluoro-1-(3-methoxypropyl)-2,3-dihydroindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70221563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).