4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane

C96H104BrN11O10 — CID 160756495

IUPAC4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane
SMILESC.C.C.C.C.[C-]#[N+]c1c[nH]c2cc(OC)cc(/C(=C/C(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(Br)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CC(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CCNC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CCO)c3ccccc3)c12
InChIInChI=1S/C21H20N2O3.C21H18N2O3.C20H21N3O.C19H18N2O2.C10H7BrN2O.5CH4/c2*1-4-26-20(24)12-16(14-8-6-5-7-9-14)17-10-15(25-3)11-18-21(17)19(22-2)13-23-18;1-21-10-9-16(14-7-5-4-6-8-14)17-11-15(24-3)12-18-20(17)19(22-2)13-23-18;1-20-18-12-21-17-11-14(23-2)10-16(19(17)18)15(8-9-22)13-6-4-3-5-7-13;1-12-9-5-13-8-4-6(14-2)3-7(11)10(8)9;;;;;/h5-11,13,16,23H,4,12H2,1,3H3;5-13,23H,4H2,1,3H3;4-8,11-13,16,21,23H,9-10H2,1,3H3;3-7,10-12,15,21-22H,8-9H2,2H3;3-5,13H,2H3;5*1H4/b;16-12+;;;;;;;;
InChIKeyRXMQHXYZJVVAGU-QRGCYTOESA-N
MW1651.86 g/mol
LogP24.92
Rot. Bonds23

About 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane

4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane (PubChem CID 160756495) has the molecular formula C96H104BrN11O10 and a molecular weight of 1651.86 g/mol. Its IUPAC name is 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane.

Molecular Properties

Compound Name4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane
PubChem CID160756495
Molecular FormulaC96H104BrN11O10
Molecular Weight1651.86 g/mol
Exact Mass1649.72
IUPAC Name4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane
SMILESC.C.C.C.C.[C-]#[N+]c1c[nH]c2cc(OC)cc(/C(=C/C(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(Br)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CC(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CCNC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CCO)c3ccccc3)c12
InChIInChI=1S/C21H20N2O3.C21H18N2O3.C20H21N3O.C19H18N2O2.C10H7BrN2O.5CH4/c2*1-4-26-20(24)12-16(14-8-6-5-7-9-14)17-10-15(25-3)11-18-21(17)19(22-2)13-23-18;1-21-10-9-16(14-7-5-4-6-8-14)17-11-15(24-3)12-18-20(17)19(22-2)13-23-18;1-20-18-12-21-17-11-14(23-2)10-16(19(17)18)15(8-9-22)13-6-4-3-5-7-13;1-12-9-5-13-8-4-6(14-2)3-7(11)10(8)9;;;;;/h5-11,13,16,23H,4,12H2,1,3H3;5-13,23H,4H2,1,3H3;4-8,11-13,16,21,23H,9-10H2,1,3H3;3-7,10-12,15,21-22H,8-9H2,2H3;3-5,13H,2H3;5*1H4/b;16-12+;;;;;;;;
InChIKeyRXMQHXYZJVVAGU-QRGCYTOESA-N
XLogP24.92
TPSA231.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001651.86
LogP ≤ 524.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane with MolForge

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Related Compounds

3-bromo-N-(2,2-diethoxyethyl)-5-methoxyaniline;3-bromo-5-methoxyaniline;4-bromo-6-methoxy-1H-indole;6-bromo-4-methoxy-1H-indole;1-(4-bromo-6-methoxyindol-1-yl)-2,2,2-trifluoroethanone;1-(6-bromo-4-methoxyindol-1-yl)-2,2,2-trifluoroethanone;ethyl 3-(6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (Z)-3-(6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;methane;3-(6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(6-methoxy-1H-indol-4-yl)-3-phenylpropanal
CID 157669062
4-bromo-1H-indole;4-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-4-yl)-3-phenylpropan-1-ol
CID 157112844
4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol
CID 157533238
6-bromo-1H-indole;3-(1H-indol-6-yl)-3-(3-methoxyphenyl)-N-methylpropanamide;3-(1H-indol-6-yl)-3-(3-methoxyphenyl)-N-methylpropan-1-amine;methyl (E)-but-2-enoate;methyl 3-(1H-indol-6-yl)-3-(3-methoxyphenyl)propanoate;methyl (E)-3-(1H-indol-6-yl)prop-2-enoate
CID 159047394
4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxamide;4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;3,4-dimethyl-1H-indole-7-carboxamide;3-[[(4-methoxyphenyl)methylamino]methyl]-4-methyl-1H-indole-7-carboxamide;methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
CID 159239639

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane?
The IUPAC name of 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane (CID 160756495) is 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane.
What is the SMILES notation for 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane?
The canonical SMILES for 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane is C.C.C.C.C.[C-]#[N+]c1c[nH]c2cc(OC)cc(/C(=C/C(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(Br)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CC(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CCNC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cc(OC)cc(C(CCO)c3ccccc3)c12.
What is the InChIKey of 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane?
The InChIKey is RXMQHXYZJVVAGU-QRGCYTOESA-N. The full InChI is InChI=1S/C21H20N2O3.C21H18N2O3.C20H21N3O.C19H18N2O2.C10H7BrN2O.5CH4/c2*1-4-26-20(24)12-16(14-8-6-5-7-9-14)17-10-15(25-3)11-18-21(17)19(22-2)13-23-18;1-21-10-9-16(14-7-5-4-6-8-14)17-11-15(24-3)12-18-20(17)19(22-2)13-23-18;1-20-18-12-21-17-11-14(23-2)10-16(19(17)18)15(8-9-22)13-6-4-3-5-7-13;1-12-9-5-13-8-4-6(14-2)3-7(11)10(8)9;;;;;/h5-11,13,16,23H,4,12H2,1,3H3;5-13,23H,4H2,1,3H3;4-8,11-13,16,21,23H,9-10H2,1,3H3;3-7,10-12,15,21-22H,8-9H2,2H3;3-5,13H,2H3;5*1H4/b;16-12+;;;;;;;;.
What are the key properties of 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane?
4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane has a molecular weight of 1651.86 g/mol, XLogP of 24.92, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-isocyano-6-methoxy-1H-indole;ethyl 3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-6-methoxy-1H-indol-4-yl)-3-phenylpropan-1-ol;methane is sourced from PubChem (CID 160756495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).