tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate

C24H27F2N3O2 — CID 123163284

IUPACtert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(Nc4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C24H27F2N3O2/c1-24(2,3)31-23(30)29-10-8-15(9-11-29)19-14-27-22-7-5-16(12-18(19)22)28-17-4-6-20(25)21(26)13-17/h4-7,12-15,27-28H,8-11H2,1-3H3
InChIKeyZQPDIAFXNYIPTB-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.30
Rot. Bonds3

About tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate (PubChem CID 123163284) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
PubChem CID123163284
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nametert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(Nc4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C24H27F2N3O2/c1-24(2,3)31-23(30)29-10-8-15(9-11-29)19-14-27-22-7-5-16(12-18(19)22)28-17-4-6-20(25)21(26)13-17/h4-7,12-15,27-28H,8-11H2,1-3H3
InChIKeyZQPDIAFXNYIPTB-UHFFFAOYSA-N
XLogP6.30
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate (CID 123163284) is tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(Nc4ccc(F)c(F)c4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate?
The InChIKey is ZQPDIAFXNYIPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-24(2,3)31-23(30)29-10-8-15(9-11-29)19-14-27-22-7-5-16(12-18(19)22)28-17-4-6-20(25)21(26)13-17/h4-7,12-15,27-28H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123163284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).