tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate

C18H22BrFN2O2 — CID 174529196

IUPACtert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)Cc1c(Br)[nH]c2cc(F)ccc12
InChIInChI=1S/C18H22BrFN2O2/c1-5-10(15(21)17(23)24-18(2,3)4)8-13-12-7-6-11(20)9-14(12)22-16(13)19/h6-7,9-10,21-22H,5,8H2,1-4H3/b21-15-
InChIKeyPQCYNBUTKDQAHC-QNGOZBTKSA-N
MW397.29 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate

tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate (PubChem CID 174529196) has the molecular formula C18H22BrFN2O2 and a molecular weight of 397.29 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate
PubChem CID174529196
Molecular FormulaC18H22BrFN2O2
Molecular Weight397.29 g/mol
Exact Mass396.08
IUPAC Nametert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)Cc1c(Br)[nH]c2cc(F)ccc12
InChIInChI=1S/C18H22BrFN2O2/c1-5-10(15(21)17(23)24-18(2,3)4)8-13-12-7-6-11(20)9-14(12)22-16(13)19/h6-7,9-10,21-22H,5,8H2,1-4H3/b21-15-
InChIKeyPQCYNBUTKDQAHC-QNGOZBTKSA-N
XLogP5.00
TPSA65.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate?
The IUPAC name of tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate (CID 174529196) is tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate?
The canonical SMILES for tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate is [H]/N=C(\C(=O)OC(C)(C)C)C(CC)Cc1c(Br)[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate?
The InChIKey is PQCYNBUTKDQAHC-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H22BrFN2O2/c1-5-10(15(21)17(23)24-18(2,3)4)8-13-12-7-6-11(20)9-14(12)22-16(13)19/h6-7,9-10,21-22H,5,8H2,1-4H3/b21-15-.
What are the key properties of tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate?
tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate has a molecular weight of 397.29 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]-2-iminopentanoate is sourced from PubChem (CID 174529196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).