3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole

C25H24Br2N4O2 — CID 160996058

IUPAC3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCOC
InChIInChI=1S/C13H13BrN2O.C12H11BrN2O/c1-15-10-4-5-13-11(8-10)12(14)9-16(13)6-3-7-17-2;1-14-9-3-4-12-10(7-9)11(13)8-15(12)5-2-6-16/h4-5,8-9H,3,6-7H2,2H3;3-4,7-8,16H,2,5-6H2
InChIKeyTVGJHJMXVFPIQO-UHFFFAOYSA-N
MW572.30 g/mol
LogP7.33
Rot. Bonds7

About 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole

3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole (PubChem CID 160996058) has the molecular formula C25H24Br2N4O2 and a molecular weight of 572.30 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole.

Molecular Properties

Compound Name3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole
PubChem CID160996058
Molecular FormulaC25H24Br2N4O2
Molecular Weight572.30 g/mol
Exact Mass570.03
IUPAC Name3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCOC
InChIInChI=1S/C13H13BrN2O.C12H11BrN2O/c1-15-10-4-5-13-11(8-10)12(14)9-16(13)6-3-7-17-2;1-14-9-3-4-12-10(7-9)11(13)8-15(12)5-2-6-16/h4-5,8-9H,3,6-7H2,2H3;3-4,7-8,16H,2,5-6H2
InChIKeyTVGJHJMXVFPIQO-UHFFFAOYSA-N
XLogP7.33
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.30
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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
5-Bromo-3-[(5-bromo-1-methylindol-3-yl)methyl]-1-methylindole
CID 44441480
2-[(3-Bromo-2-(2-pyridyl)indolyl)methoxy]ethan-1-ol
CID 400150
5-Bromo-3-[1-(5-bromo-1-methylindol-3-yl)ethyl]-1-methylindole
CID 102124883
1-(4-Bromophenyl)indole
CID 139046364
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
5-Bromo-3-[1-(5-bromo-1-ethyl-indol-3-yl)ethyl]-1-ethyl-indole
CID 129906862
2-[5-[1-(4-Bromophenyl)indol-5-yl]pentyl-methylamino]ethanol
CID 18679473
2-[5-[1-(4-Bromophenyl)indol-5-yl]pentyl-ethylamino]ethanol
CID 18679544
1-(3,6-Dibromocarbazol-9-yl)-3-indol-1-ylpropan-2-ol
CID 46851554
3-(4-Bromoindol-1-yl)propan-1-ol
CID 66827430

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole?
The IUPAC name of 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole (CID 160996058) is 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole.
What is the SMILES notation for 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole?
The canonical SMILES for 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole is [C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCOC.
What is the InChIKey of 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole?
The InChIKey is TVGJHJMXVFPIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O.C12H11BrN2O/c1-15-10-4-5-13-11(8-10)12(14)9-16(13)6-3-7-17-2;1-14-9-3-4-12-10(7-9)11(13)8-15(12)5-2-6-16/h4-5,8-9H,3,6-7H2,2H3;3-4,7-8,16H,2,5-6H2.
What are the key properties of 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole?
3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole has a molecular weight of 572.30 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-isocyanoindol-1-yl)propan-1-ol;3-bromo-5-isocyano-1-(3-methoxypropyl)indole is sourced from PubChem (CID 160996058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).