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

C94H80Br2N12O5 — CID 157112844

IUPAC4-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
SMILESBrc1cccc2[nH]ccc12.[C-]#[N+]c1c[nH]c2cccc(/C(=C/C(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(Br)c12.[C-]#[N+]c1c[nH]c2cccc(C(CC(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(C(CCNC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(C(CCO)c3ccccc3)c12
InChIInChI=1S/C20H18N2O2.C20H16N2O2.C19H19N3.C18H16N2O.C9H5BrN2.C8H6BrN/c2*1-3-24-19(23)12-16(14-8-5-4-6-9-14)15-10-7-11-17-20(15)18(21-2)13-22-17;1-20-12-11-15(14-7-4-3-5-8-14)16-9-6-10-17-19(16)18(21-2)13-22-17;1-19-17-12-20-16-9-5-8-15(18(16)17)14(10-11-21)13-6-3-2-4-7-13;1-11-8-5-12-7-4-2-3-6(10)9(7)8;9-7-2-1-3-8-6(7)4-5-10-8/h4-11,13,16,22H,3,12H2,1H3;4-13,22H,3H2,1H3;3-10,13,15,20,22H,11-12H2,1H3;2-9,12,14,20-21H,10-11H2;2-5,12H;1-5,10H/b;16-12+;;;;
InChIKeyAHBAGVYNMGWGCK-KZTBUJIBSA-N
MW1617.56 g/mol
LogP24.62
Rot. Bonds18

About 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

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 (PubChem CID 157112844) has the molecular formula C94H80Br2N12O5 and a molecular weight of 1617.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157112844
Molecular FormulaC94H80Br2N12O5
Molecular Weight1617.56 g/mol
Exact Mass1614.47
IUPAC Name4-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
SMILESBrc1cccc2[nH]ccc12.[C-]#[N+]c1c[nH]c2cccc(/C(=C/C(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(Br)c12.[C-]#[N+]c1c[nH]c2cccc(C(CC(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(C(CCNC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(C(CCO)c3ccccc3)c12
InChIInChI=1S/C20H18N2O2.C20H16N2O2.C19H19N3.C18H16N2O.C9H5BrN2.C8H6BrN/c2*1-3-24-19(23)12-16(14-8-5-4-6-9-14)15-10-7-11-17-20(15)18(21-2)13-22-17;1-20-12-11-15(14-7-4-3-5-8-14)16-9-6-10-17-19(16)18(21-2)13-22-17;1-19-17-12-20-16-9-5-8-15(18(16)17)14(10-11-21)13-6-3-2-4-7-13;1-11-8-5-12-7-4-2-3-6(10)9(7)8;9-7-2-1-3-8-6(7)4-5-10-8/h4-11,13,16,22H,3,12H2,1H3;4-13,22H,3H2,1H3;3-10,13,15,20,22H,11-12H2,1H3;2-9,12,14,20-21H,10-11H2;2-5,12H;1-5,10H/b;16-12+;;;;
InChIKeyAHBAGVYNMGWGCK-KZTBUJIBSA-N
XLogP24.62
TPSA201.40 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.56
LogP ≤ 524.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylpropanoate;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-phenylpropan-1-ol;6-[3-(methylamino)-1-phenylpropyl]-1H-indole-3-carboxamide
CID 157536513
6-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-phenylpropan-1-ol;6-[3-(methylamino)-1-phenylpropyl]-1H-indole-3-carboxamide
CID 157536514
ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol
CID 158092295
ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol
CID 158092296
5-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-5-yl)-3-phenylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-5-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol
CID 158103827
5-bromo-7-fluoro-3-isocyano-1H-indole;ethyl 3-(7-fluoro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate;ethyl (Z)-3-(7-fluoro-3-isocyano-1H-indol-5-yl)-3-phenylprop-2-enoate;3-(7-fluoro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-fluoro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol
CID 159537977
6-bromo-1H-indole;ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)propanoate;ethyl (Z)-3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate;ethyl (Z)-3-(1H-indol-3-yl)prop-2-enoate;3-(1H-indol-3-yl)-3-(1H-indol-6-yl)-N-methylpropanamide;3-(1H-indol-3-yl)-3-(1H-indol-6-yl)-N-methylpropan-1-amine
CID 160372693
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
ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid
CID 161095057
6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine
CID 162042026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc2[nH]ccc12.[C-]#[N+]c1c[nH]c2cccc(/C(=C/C(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(Br)c12.[C-]#[N+]c1c[nH]c2cccc(C(CC(=O)OCC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(C(CCNC)c3ccccc3)c12.[C-]#[N+]c1c[nH]c2cccc(C(CCO)c3ccccc3)c12.
What is the InChIKey of 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?
The InChIKey is AHBAGVYNMGWGCK-KZTBUJIBSA-N. The full InChI is InChI=1S/C20H18N2O2.C20H16N2O2.C19H19N3.C18H16N2O.C9H5BrN2.C8H6BrN/c2*1-3-24-19(23)12-16(14-8-5-4-6-9-14)15-10-7-11-17-20(15)18(21-2)13-22-17;1-20-12-11-15(14-7-4-3-5-8-14)16-9-6-10-17-19(16)18(21-2)13-22-17;1-19-17-12-20-16-9-5-8-15(18(16)17)14(10-11-21)13-6-3-2-4-7-13;1-11-8-5-12-7-4-2-3-6(10)9(7)8;9-7-2-1-3-8-6(7)4-5-10-8/h4-11,13,16,22H,3,12H2,1H3;4-13,22H,3H2,1H3;3-10,13,15,20,22H,11-12H2,1H3;2-9,12,14,20-21H,10-11H2;2-5,12H;1-5,10H/b;16-12+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1617.56 g/mol, XLogP of 24.62, 18 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157112844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).