3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene

C38H35Br3N4O4 — CID 157420513

IUPAC3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccc(CBr)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OCCOC)cc1
InChIInChI=1S/C19H17BrN2O2.C10H13BrO2.C9H5BrN2/c1-21-15-5-8-19-17(11-15)18(20)13-22(19)12-14-3-6-16(7-4-14)24-10-9-23-2;1-12-6-7-13-10-4-2-9(8-11)3-5-10;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h3-8,11,13H,9-10,12H2,2H3;2-5H,6-8H2,1H3;2-5,12H
InChIKeyBPIRHPZYQQHSPM-UHFFFAOYSA-N
MW851.43 g/mol
LogP11.12
Rot. Bonds11

About 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene

3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene (PubChem CID 157420513) has the molecular formula C38H35Br3N4O4 and a molecular weight of 851.43 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene
PubChem CID157420513
Molecular FormulaC38H35Br3N4O4
Molecular Weight851.43 g/mol
Exact Mass848.02
IUPAC Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccc(CBr)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OCCOC)cc1
InChIInChI=1S/C19H17BrN2O2.C10H13BrO2.C9H5BrN2/c1-21-15-5-8-19-17(11-15)18(20)13-22(19)12-14-3-6-16(7-4-14)24-10-9-23-2;1-12-6-7-13-10-4-2-9(8-11)3-5-10;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h3-8,11,13H,9-10,12H2,2H3;2-5H,6-8H2,1H3;2-5,12H
InChIKeyBPIRHPZYQQHSPM-UHFFFAOYSA-N
XLogP11.12
TPSA66.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.43
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-(4-(6-bromohexyloxy)benzyl)-1h-indol-5-amine
CID 132277514
1,4-Bis(4-(bis(5-bromo-1h-indol-3-yl)methyl)phenoxy)butane
CID 145864658
1,5-Bis(4-(bis(5-bromo-1h-indol-3-yl)methyl)phenoxy)pentane
CID 145864662
N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine
CID 44535164
1H-indole;2-[4-[(2-phenylindol-1-yl)methyl]phenoxy]ethanamine
CID 19596034
6-(1H-indol-6-yl)-1-[(4-methoxyphenyl)methyl]indole
CID 56594238
bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate
CID 57255337
1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67214781
1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 67654384
5-bromo-1H-indole;5-phenylmethoxy-1H-indole
CID 70310428
6-bromo-1-[4-(3-pyrrol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole
CID 117847823

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene?
The IUPAC name of 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) is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene is COCCOc1ccc(CBr)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OCCOC)cc1.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene?
The InChIKey is BPIRHPZYQQHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2.C10H13BrO2.C9H5BrN2/c1-21-15-5-8-19-17(11-15)18(20)13-22(19)12-14-3-6-16(7-4-14)24-10-9-23-2;1-12-6-7-13-10-4-2-9(8-11)3-5-10;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h3-8,11,13H,9-10,12H2,2H3;2-5H,6-8H2,1H3;2-5,12H.
What are the key properties of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene?
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene has a molecular weight of 851.43 g/mol, XLogP of 11.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene is sourced from PubChem (CID 157420513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).