tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate

C23H35FN2O3 — CID 70223657

IUPACtert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCN1c2cccc(F)c2C(C)C1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H35FN2O3/c1-16-20-18(24)10-6-11-19(20)26(13-8-14-28-5)21(16)17-9-7-12-25(15-17)22(27)29-23(2,3)4/h6,10-11,16-17,21H,7-9,12-15H2,1-5H3
InChIKeyDWXNMPVNODOGCY-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate (PubChem CID 70223657) has the molecular formula C23H35FN2O3 and a molecular weight of 406.54 g/mol. Its IUPAC name is tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
PubChem CID70223657
Molecular FormulaC23H35FN2O3
Molecular Weight406.54 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCN1c2cccc(F)c2C(C)C1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H35FN2O3/c1-16-20-18(24)10-6-11-19(20)26(13-8-14-28-5)21(16)17-9-7-12-25(15-17)22(27)29-23(2,3)4/h6,10-11,16-17,21H,7-9,12-15H2,1-5H3
InChIKeyDWXNMPVNODOGCY-UHFFFAOYSA-N
XLogP4.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.80
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-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate (CID 70223657) is tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate is COCCCN1c2cccc(F)c2C(C)C1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The InChIKey is DWXNMPVNODOGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O3/c1-16-20-18(24)10-6-11-19(20)26(13-8-14-28-5)21(16)17-9-7-12-25(15-17)22(27)29-23(2,3)4/h6,10-11,16-17,21H,7-9,12-15H2,1-5H3.
What are the key properties of tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate has a molecular weight of 406.54 g/mol, XLogP of 4.80, 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-fluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70223657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).