5-bromo-3-isocyano-1-propan-2-ylindole

C12H11BrN2 — CID 177269308

IUPAC5-bromo-3-isocyano-1-propan-2-ylindole
SMILES[C-]#[N+]c1cn(C(C)C)c2ccc(Br)cc12
InChIInChI=1S/C12H11BrN2/c1-8(2)15-7-11(14-3)10-6-9(13)4-5-12(10)15/h4-8H,1-2H3
InChIKeyMHFLDORGQMCNKK-UHFFFAOYSA-N
MW263.14 g/mol
LogP4.54
Rot. Bonds1

About 5-bromo-3-isocyano-1-propan-2-ylindole

5-bromo-3-isocyano-1-propan-2-ylindole (PubChem CID 177269308) has the molecular formula C12H11BrN2 and a molecular weight of 263.14 g/mol. Its IUPAC name is 5-bromo-3-isocyano-1-propan-2-ylindole.

Molecular Properties

Compound Name5-bromo-3-isocyano-1-propan-2-ylindole
PubChem CID177269308
Molecular FormulaC12H11BrN2
Molecular Weight263.14 g/mol
Exact Mass262.01
IUPAC Name5-bromo-3-isocyano-1-propan-2-ylindole
SMILES[C-]#[N+]c1cn(C(C)C)c2ccc(Br)cc12
InChIInChI=1S/C12H11BrN2/c1-8(2)15-7-11(14-3)10-6-9(13)4-5-12(10)15/h4-8H,1-2H3
InChIKeyMHFLDORGQMCNKK-UHFFFAOYSA-N
XLogP4.54
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-1-propan-2-ylindol-3-yl)-N-methylethanamine
CID 117196328
(E)-1-(5-bromo-1-propan-2-ylindol-3-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 16750948
2-(5-bromo-1-propan-2-ylindol-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 171476841
1-(5-bromo-1-methylindol-3-yl)propan-2-ol
CID 83675916
6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole
CID 117179121
O-[(6-bromo-1-propan-2-ylindol-3-yl)methyl]hydroxylamine
CID 117196322
5-bromo-1-propan-2-ylindazole-3-carbonitrile
CID 166063217
2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile
CID 175317145
5-bromo-1-methyl-3-[(4-propan-2-ylphenyl)methyl]indole
CID 26367659
3,5-dichloro-1-propan-2-ylindole
CID 166553086
4-bromo-1-(bromomethyl)-2-isocyanobenzene
CID 164717115
2-(5-bromo-1-methylindol-3-yl)ethanamine
CID 71560076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-isocyano-1-propan-2-ylindole?
The IUPAC name of 5-bromo-3-isocyano-1-propan-2-ylindole (CID 177269308) is 5-bromo-3-isocyano-1-propan-2-ylindole.
What is the SMILES notation for 5-bromo-3-isocyano-1-propan-2-ylindole?
The canonical SMILES for 5-bromo-3-isocyano-1-propan-2-ylindole is [C-]#[N+]c1cn(C(C)C)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-isocyano-1-propan-2-ylindole?
The InChIKey is MHFLDORGQMCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2/c1-8(2)15-7-11(14-3)10-6-9(13)4-5-12(10)15/h4-8H,1-2H3.
What are the key properties of 5-bromo-3-isocyano-1-propan-2-ylindole?
5-bromo-3-isocyano-1-propan-2-ylindole has a molecular weight of 263.14 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-isocyano-1-propan-2-ylindole is sourced from PubChem (CID 177269308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).