3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid

C24H19Br2N5O3 — CID 157391959

IUPAC3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(=O)O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(N)=O
InChIInChI=1S/C12H10BrN3O.C12H9BrN2O2/c1-15-8-2-3-11-9(6-8)10(13)7-16(11)5-4-12(14)17;1-14-8-2-3-11-9(6-8)10(13)7-15(11)5-4-12(16)17/h2-3,6-7H,4-5H2,(H2,14,17);2-3,6-7H,4-5H2,(H,16,17)
InChIKeyBMCOUHOXDJPGDT-UHFFFAOYSA-N
MW585.26 g/mol
LogP6.26
Rot. Bonds6

About 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid

3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid (PubChem CID 157391959) has the molecular formula C24H19Br2N5O3 and a molecular weight of 585.26 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid
PubChem CID157391959
Molecular FormulaC24H19Br2N5O3
Molecular Weight585.26 g/mol
Exact Mass582.99
IUPAC Name3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(=O)O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(N)=O
InChIInChI=1S/C12H10BrN3O.C12H9BrN2O2/c1-15-8-2-3-11-9(6-8)10(13)7-16(11)5-4-12(14)17;1-14-8-2-3-11-9(6-8)10(13)7-15(11)5-4-12(16)17/h2-3,6-7H,4-5H2,(H2,14,17);2-3,6-7H,4-5H2,(H,16,17)
InChIKeyBMCOUHOXDJPGDT-UHFFFAOYSA-N
XLogP6.26
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.26
LogP ≤ 56.26
H-Bond Donors ≤ 52
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 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid?
The IUPAC name of 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid (CID 157391959) is 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid is [C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(=O)O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(N)=O.
What is the InChIKey of 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid?
The InChIKey is BMCOUHOXDJPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O.C12H9BrN2O2/c1-15-8-2-3-11-9(6-8)10(13)7-16(11)5-4-12(14)17;1-14-8-2-3-11-9(6-8)10(13)7-15(11)5-4-12(16)17/h2-3,6-7H,4-5H2,(H2,14,17);2-3,6-7H,4-5H2,(H,16,17).
What are the key properties of 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid?
3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid has a molecular weight of 585.26 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid is sourced from PubChem (CID 157391959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).