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

C86H74BrN11O5 — CID 158103827

IUPAC5-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
SMILES[C-]#[N+]c1c[nH]c2ccc(/C(=C\C(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(Br)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CC(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CCO)c3ccccc3)cc12
InChIInChI=1S/C20H18N2O2.C20H16N2O2.C19H19N3.C18H16N2O.C9H5BrN2/c2*1-3-24-20(23)12-16(14-7-5-4-6-8-14)15-9-10-18-17(11-15)19(21-2)13-22-18;1-20-11-10-16(14-6-4-3-5-7-14)15-8-9-18-17(12-15)19(21-2)13-22-18;1-19-18-12-20-17-8-7-14(11-16(17)18)15(9-10-21)13-5-3-2-4-6-13;1-11-9-5-12-8-3-2-6(10)4-7(8)9/h4-11,13,16,22H,3,12H2,1H3;4-13,22H,3H2,1H3;3-9,12-13,16,20,22H,10-11H2,1H3;2-8,11-12,15,20-21H,9-10H2;2-5,12H/b;16-12-;;;
InChIKeyFPPADSQPRNSZSE-MBXZXDDDSA-N
MW1421.51 g/mol
LogP21.69
Rot. Bonds18

About 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

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 (PubChem CID 158103827) has the molecular formula C86H74BrN11O5 and a molecular weight of 1421.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158103827
Molecular FormulaC86H74BrN11O5
Molecular Weight1421.51 g/mol
Exact Mass1419.51
IUPAC Name5-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
SMILES[C-]#[N+]c1c[nH]c2ccc(/C(=C\C(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(Br)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CC(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CCO)c3ccccc3)cc12
InChIInChI=1S/C20H18N2O2.C20H16N2O2.C19H19N3.C18H16N2O.C9H5BrN2/c2*1-3-24-20(23)12-16(14-7-5-4-6-8-14)15-9-10-18-17(11-15)19(21-2)13-22-18;1-20-11-10-16(14-6-4-3-5-7-14)15-8-9-18-17(12-15)19(21-2)13-22-18;1-19-18-12-20-17-8-7-14(11-16(17)18)15(9-10-21)13-5-3-2-4-6-13;1-11-9-5-12-8-3-2-6(10)4-7(8)9/h4-11,13,16,22H,3,12H2,1H3;4-13,22H,3H2,1H3;3-9,12-13,16,20,22H,10-11H2,1H3;2-8,11-12,15,20-21H,9-10H2;2-5,12H/b;16-12-;;;
InChIKeyFPPADSQPRNSZSE-MBXZXDDDSA-N
XLogP21.69
TPSA185.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.51
LogP ≤ 521.69
H-Bond Donors ≤ 57
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 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 with MolForge

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Related Compounds

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
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
6-bromo-9-methyl-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazole;6-bromo-1-pyrrolidin-1-yl-2,3,4,9-tetrahydro-1H-carbazole;8-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;methyl 8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 157579510
5-bromo-1-cyclohexyl-2,3-dihydroindole;5-bromo-2,3-dihydro-1H-indole;3-(1-cyclohexyl-2,3-dihydroindol-5-yl)-N-quinolin-3-ylpropanamide;(E)-3-(1-cyclohexyl-2,3-dihydroindol-5-yl)-N-quinolin-3-ylprop-2-enamide;methyl 3-(1-cyclohexyl-2,3-dihydroindol-5-yl)propanoate;methyl (E)-3-(1-cyclohexyl-2,3-dihydroindol-5-yl)prop-2-enoate
CID 158013513
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
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide
CID 158106285
7-bromo-1H-indole;ethyl (Z)-3-(1H-indol-7-yl)-3-phenylprop-2-enoate;ethyl (E)-3-phenylprop-2-enoate;3-(1H-indol-7-yl)-N-methyl-3-phenylpropanamide;3-(1H-indol-7-yl)-N-methyl-3-phenylpropan-1-amine;(Z)-3-(1H-indol-7-yl)-N-methyl-3-phenylprop-2-enamide
CID 158294843
5-bromo-1H-indole-2-carboxamide;diiodomethane;ethyl 3-(2-carbamoyl-1H-indol-5-yl)-3-phenylpropanoate;ethyl (Z)-3-(2-carbamoyl-1H-indol-5-yl)-3-phenylprop-2-enoate;5-(3-hydroxy-1-phenylpropyl)-1H-indole-2-carboxamide;iodoform;iodomethane;iodomethane;methane;5-[3-(methylamino)-1-phenylpropyl]-1H-indole-2-carboxamide;vanadium
CID 158316184
3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate
CID 158772665
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c[nH]c2ccc(/C(=C\C(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(Br)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CC(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2ccc(C(CCO)c3ccccc3)cc12.
What is the InChIKey of 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?
The InChIKey is FPPADSQPRNSZSE-MBXZXDDDSA-N. The full InChI is InChI=1S/C20H18N2O2.C20H16N2O2.C19H19N3.C18H16N2O.C9H5BrN2/c2*1-3-24-20(23)12-16(14-7-5-4-6-8-14)15-9-10-18-17(11-15)19(21-2)13-22-18;1-20-11-10-16(14-6-4-3-5-7-14)15-8-9-18-17(12-15)19(21-2)13-22-18;1-19-18-12-20-17-8-7-14(11-16(17)18)15(9-10-21)13-5-3-2-4-6-13;1-11-9-5-12-8-3-2-6(10)4-7(8)9/h4-11,13,16,22H,3,12H2,1H3;4-13,22H,3H2,1H3;3-9,12-13,16,20,22H,10-11H2,1H3;2-8,11-12,15,20-21H,9-10H2;2-5,12H/b;16-12-;;;.
What are the key properties of 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?
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 has a molecular weight of 1421.51 g/mol, XLogP of 21.69, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158103827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).