3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole

C26H24Br2N4O2 — CID 157212872

IUPAC3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole
SMILES[C-]#[N+]c1cc2c(Br)cn(CC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CC=C)c2cc1C
InChIInChI=1S/C13H13BrN2O2.C13H11BrN2/c1-8-3-13-10(4-12(8)15-2)11(14)6-16(13)5-9(18)7-17;1-4-5-16-8-11(14)10-7-12(15-3)9(2)6-13(10)16/h3-4,6,9,17-18H,5,7H2,1H3;4,6-8H,1,5H2,2H3
InChIKeyASBVRBKXZVTJDN-UHFFFAOYSA-N
MW584.31 g/mol
LogP7.07
Rot. Bonds5

About 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole

3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole (PubChem CID 157212872) has the molecular formula C26H24Br2N4O2 and a molecular weight of 584.31 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole.

Molecular Properties

Compound Name3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole
PubChem CID157212872
Molecular FormulaC26H24Br2N4O2
Molecular Weight584.31 g/mol
Exact Mass582.03
IUPAC Name3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole
SMILES[C-]#[N+]c1cc2c(Br)cn(CC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CC=C)c2cc1C
InChIInChI=1S/C13H13BrN2O2.C13H11BrN2/c1-8-3-13-10(4-12(8)15-2)11(14)6-16(13)5-9(18)7-17;1-4-5-16-8-11(14)10-7-12(15-3)9(2)6-13(10)16/h3-4,6,9,17-18H,5,7H2,1H3;4,6-8H,1,5H2,2H3
InChIKeyASBVRBKXZVTJDN-UHFFFAOYSA-N
XLogP7.07
TPSA59.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.31
LogP ≤ 57.07
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

1-[2-Hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]-3-indol-1-ylpropan-2-ol
CID 3240150
(3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
CID 56903051
(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol
CID 134865270
2-[3-[5-Bromo-3-fluoro-1-(2-hydroxyethyl)indol-2-yl]indol-1-yl]ethanol
CID 122212490
2-[5-Bromo-3-fluoro-2-(1-methylindol-3-yl)indol-1-yl]ethanol
CID 122212491
rac-(3R,4R)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-fluoropyrrolidin-3-ol
CID 131950875
1-(3,6-Dibromocarbazol-9-yl)-3-indol-1-ylpropan-2-ol
CID 46851554
3,7-Dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-12-ol
CID 57812050
(2S)-3-(5-bromoindol-1-yl)propane-1,2-diol
CID 66816517
3-(5-Bromoindol-1-yl)propane-1,2-diol
CID 66816518
(2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
CID 66816534
3-(5-Bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
CID 66816535

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole?
The IUPAC name of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole (CID 157212872) is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole.
What is the SMILES notation for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole?
The canonical SMILES for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole is [C-]#[N+]c1cc2c(Br)cn(CC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CC=C)c2cc1C.
What is the InChIKey of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole?
The InChIKey is ASBVRBKXZVTJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2.C13H11BrN2/c1-8-3-13-10(4-12(8)15-2)11(14)6-16(13)5-9(18)7-17;1-4-5-16-8-11(14)10-7-12(15-3)9(2)6-13(10)16/h3-4,6,9,17-18H,5,7H2,1H3;4,6-8H,1,5H2,2H3.
What are the key properties of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole?
3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole has a molecular weight of 584.31 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole is sourced from PubChem (CID 157212872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).