4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one

C30H26Br2F2N4O2 — CID 159317107

IUPAC4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F
InChIInChI=1S/C15H14BrFN2O.C15H12BrFN2O/c2*1-18-14-6-11-12(16)8-19(15(11)7-13(14)17)9-2-4-10(20)5-3-9/h6-10,20H,2-5H2;6-9H,2-5H2
InChIKeyLDGWBNVABGEQFR-UHFFFAOYSA-N
MW672.37 g/mol
LogP9.35
Rot. Bonds2

About 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one

4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one (PubChem CID 159317107) has the molecular formula C30H26Br2F2N4O2 and a molecular weight of 672.37 g/mol. Its IUPAC name is 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
PubChem CID159317107
Molecular FormulaC30H26Br2F2N4O2
Molecular Weight672.37 g/mol
Exact Mass670.04
IUPAC Name4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F
InChIInChI=1S/C15H14BrFN2O.C15H12BrFN2O/c2*1-18-14-6-11-12(16)8-19(15(11)7-13(14)17)9-2-4-10(20)5-3-9/h6-10,20H,2-5H2;6-9H,2-5H2
InChIKeyLDGWBNVABGEQFR-UHFFFAOYSA-N
XLogP9.35
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.37
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?
The IUPAC name of 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one (CID 159317107) is 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?
The canonical SMILES for 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one is [C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F.
What is the InChIKey of 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?
The InChIKey is LDGWBNVABGEQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O.C15H12BrFN2O/c2*1-18-14-6-11-12(16)8-19(15(11)7-13(14)17)9-2-4-10(20)5-3-9/h6-10,20H,2-5H2;6-9H,2-5H2.
What are the key properties of 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?
4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one has a molecular weight of 672.37 g/mol, XLogP of 9.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 159317107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).