tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate

C23H34F2N2O3 — CID 70221928

IUPACtert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCN1c2cc(F)cc(F)c2C(C)C1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34F2N2O3/c1-15-20-18(25)12-17(24)13-19(20)27(10-7-11-29-5)21(15)16-8-6-9-26(14-16)22(28)30-23(2,3)4/h12-13,15-16,21H,6-11,14H2,1-5H3
InChIKeyRKDVEHFYSWQKQC-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate (PubChem CID 70221928) has the molecular formula C23H34F2N2O3 and a molecular weight of 424.53 g/mol. Its IUPAC name is tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
PubChem CID70221928
Molecular FormulaC23H34F2N2O3
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Nametert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCN1c2cc(F)cc(F)c2C(C)C1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34F2N2O3/c1-15-20-18(25)12-17(24)13-19(20)27(10-7-11-29-5)21(15)16-8-6-9-26(14-16)22(28)30-23(2,3)4/h12-13,15-16,21H,6-11,14H2,1-5H3
InChIKeyRKDVEHFYSWQKQC-UHFFFAOYSA-N
XLogP4.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.94
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-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate (CID 70221928) is tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate is COCCCN1c2cc(F)cc(F)c2C(C)C1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
The InChIKey is RKDVEHFYSWQKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O3/c1-15-20-18(25)12-17(24)13-19(20)27(10-7-11-29-5)21(15)16-8-6-9-26(14-16)22(28)30-23(2,3)4/h12-13,15-16,21H,6-11,14H2,1-5H3.
What are the key properties of tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4,6-difluoro-1-(3-methoxypropyl)-3-methyl-2,3-dihydroindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70221928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).