3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol

C28H28Br2N4O2 — CID 158383106

IUPAC3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol
SMILES[C-]#[N+]c1cc2c(Br)cn(CCC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CCC=C)c2cc1C
InChIInChI=1S/C14H15BrN2O2.C14H13BrN2/c1-9-5-14-11(6-13(9)16-2)12(15)7-17(14)4-3-10(19)8-18;1-4-5-6-17-9-12(15)11-8-13(16-3)10(2)7-14(11)17/h5-7,10,18-19H,3-4,8H2,1H3;4,7-9H,1,5-6H2,2H3
InChIKeyGWAPBLMAAZAJMI-UHFFFAOYSA-N
MW612.37 g/mol
LogP7.85
Rot. Bonds7

About 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol

3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol (PubChem CID 158383106) has the molecular formula C28H28Br2N4O2 and a molecular weight of 612.37 g/mol. Its IUPAC name is 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol
PubChem CID158383106
Molecular FormulaC28H28Br2N4O2
Molecular Weight612.37 g/mol
Exact Mass610.06
IUPAC Name3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol
SMILES[C-]#[N+]c1cc2c(Br)cn(CCC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CCC=C)c2cc1C
InChIInChI=1S/C14H15BrN2O2.C14H13BrN2/c1-9-5-14-11(6-13(9)16-2)12(15)7-17(14)4-3-10(19)8-18;1-4-5-6-17-9-12(15)11-8-13(16-3)10(2)7-14(11)17/h5-7,10,18-19H,3-4,8H2,1H3;4,7-9H,1,5-6H2,2H3
InChIKeyGWAPBLMAAZAJMI-UHFFFAOYSA-N
XLogP7.85
TPSA59.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.37
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol
CID 134865270
1-(3,6-Dibromocarbazol-9-yl)-3-indol-1-ylpropan-2-ol
CID 46851554
4-(3-Bromocarbazol-9-yl)butane-1,2-diol
CID 59926325
4-(4-Bromoindol-1-yl)butane-1,2-diol
CID 66817171
3-Bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile
CID 137367928
3,7-Bis(4-bromophenyl)-1,5-dioctylpyrrolo[2,3-f]indole
CID 141318417
4-(3-Bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol
CID 141649602
3-(3-Bromo-5-isocyanoindol-1-yl)propan-1-ol
CID 141649638
4-(3-Bromo-5-isocyanoindol-1-yl)-2-methylbutan-2-ol
CID 141649673
4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
CID 145759842
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole
CID 145759844
cis-(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
CID 145769031

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol?
The IUPAC name of 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol (CID 158383106) is 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol.
What is the SMILES notation for 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol?
The canonical SMILES for 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol is [C-]#[N+]c1cc2c(Br)cn(CCC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CCC=C)c2cc1C.
What is the InChIKey of 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol?
The InChIKey is GWAPBLMAAZAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2.C14H13BrN2/c1-9-5-14-11(6-13(9)16-2)12(15)7-17(14)4-3-10(19)8-18;1-4-5-6-17-9-12(15)11-8-13(16-3)10(2)7-14(11)17/h5-7,10,18-19H,3-4,8H2,1H3;4,7-9H,1,5-6H2,2H3.
What are the key properties of 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol?
3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol has a molecular weight of 612.37 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol is sourced from PubChem (CID 158383106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).