tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate

C19H23BrF2N2O2 — CID 176562872

IUPACtert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCc1cc2c(Br)cccc2n1C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C19H23BrF2N2O2/c1-12-10-13-14(20)6-5-7-15(13)24(12)16-8-9-23(11-19(16,21)22)17(25)26-18(2,3)4/h5-7,10,16H,8-9,11H2,1-4H3
InChIKeyFYDYNNZSOBYKGC-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.53
Rot. Bonds1

About tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 176562872) has the molecular formula C19H23BrF2N2O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID176562872
Molecular FormulaC19H23BrF2N2O2
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Nametert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCc1cc2c(Br)cccc2n1C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C19H23BrF2N2O2/c1-12-10-13-14(20)6-5-7-15(13)24(12)16-8-9-23(11-19(16,21)22)17(25)26-18(2,3)4/h5-7,10,16H,8-9,11H2,1-4H3
InChIKeyFYDYNNZSOBYKGC-UHFFFAOYSA-N
XLogP5.53
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate (CID 176562872) is tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate is Cc1cc2c(Br)cccc2n1C1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is FYDYNNZSOBYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF2N2O2/c1-12-10-13-14(20)6-5-7-15(13)24(12)16-8-9-23(11-19(16,21)22)17(25)26-18(2,3)4/h5-7,10,16H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 176562872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).