3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene

C34H27Br2ClN4O2 — CID 157264701

IUPAC3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene
SMILESCOc1ccccc1CCl.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1OC
InChIInChI=1S/C17H13BrN2O.C9H5BrN2.C8H9ClO/c1-19-13-7-8-16-14(9-13)15(18)11-20(16)10-12-5-3-4-6-17(12)21-2;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-5-3-2-4-7(8)6-9/h3-9,11H,10H2,2H3;2-5,12H;2-5H,6H2,1H3
InChIKeyAXWBBHNQAHCIIX-UHFFFAOYSA-N
MW718.88 g/mol
LogP10.93
Rot. Bonds5

About 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene

3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene (PubChem CID 157264701) has the molecular formula C34H27Br2ClN4O2 and a molecular weight of 718.88 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene
PubChem CID157264701
Molecular FormulaC34H27Br2ClN4O2
Molecular Weight718.88 g/mol
Exact Mass716.02
IUPAC Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene
SMILESCOc1ccccc1CCl.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1OC
InChIInChI=1S/C17H13BrN2O.C9H5BrN2.C8H9ClO/c1-19-13-7-8-16-14(9-13)15(18)11-20(16)10-12-5-3-4-6-17(12)21-2;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-5-3-2-4-7(8)6-9/h3-9,11H,10H2,2H3;2-5,12H;2-5H,6H2,1H3
InChIKeyAXWBBHNQAHCIIX-UHFFFAOYSA-N
XLogP10.93
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3'-[(4-Methoxyphenyl) methylene]-bis-(5-bromo-1h-indole)
CID 3745174
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(2-methoxyphenyl)methyl]-1H-indole
CID 90671324
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(5-bromo-2-methoxyphenyl)methyl]-1H-indole
CID 73349304
5-bromo-3-[(R)-1H-indol-3-yl-(3-methoxyphenyl)methyl]-1-methylindole
CID 134948863
3-Bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole
CID 141649600
5-bromo-1H-indole;5-bromo-1-(2-phenylmethoxyphenyl)indole;methane
CID 144633531
3-Bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole
CID 157107460
(3-Aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline
CID 157117600
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene
CID 157420513
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;1-(chloromethyl)-3-methoxybenzene
CID 157507220
1-bromo-4-(2-methoxyethoxy)benzene;5-isocyano-1H-indole;5-isocyano-1-[4-(2-methoxyethoxy)phenyl]indole
CID 157756320
4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole
CID 158816719

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene (CID 157264701) is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene is COc1ccccc1CCl.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1OC.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene?
The InChIKey is AXWBBHNQAHCIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O.C9H5BrN2.C8H9ClO/c1-19-13-7-8-16-14(9-13)15(18)11-20(16)10-12-5-3-4-6-17(12)21-2;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-5-3-2-4-7(8)6-9/h3-9,11H,10H2,2H3;2-5,12H;2-5H,6H2,1H3.
What are the key properties of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene?
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene has a molecular weight of 718.88 g/mol, XLogP of 10.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene is sourced from PubChem (CID 157264701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).