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

C86H69BrF5N11O5 — CID 159537977

IUPAC5-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
SMILES[C-]#[N+]c1c[nH]c2c(F)cc(/C(=C\C(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(Br)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CC(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CCO)c3ccccc3)cc12
InChIInChI=1S/C20H17FN2O2.C20H15FN2O2.C19H18FN3.C18H15FN2O.C9H4BrFN2/c2*1-3-25-19(24)11-15(13-7-5-4-6-8-13)14-9-16-18(22-2)12-23-20(16)17(21)10-14;1-21-9-8-15(13-6-4-3-5-7-13)14-10-16-18(22-2)12-23-19(16)17(20)11-14;1-20-17-11-21-18-15(17)9-13(10-16(18)19)14(7-8-22)12-5-3-2-4-6-12;1-12-8-4-13-9-6(8)2-5(10)3-7(9)11/h4-10,12,15,23H,3,11H2,1H3;4-12,23H,3H2,1H3;3-7,10-12,15,21,23H,8-9H2,1H3;2-6,9-11,14,21-22H,7-8H2;2-4,13H/b;15-11-;;;
InChIKeyMDVKUMNSYLGYHI-HBWVITKUSA-N
MW1511.46 g/mol
LogP22.39
Rot. Bonds18

About 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

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 (PubChem CID 159537977) has the molecular formula C86H69BrF5N11O5 and a molecular weight of 1511.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159537977
Molecular FormulaC86H69BrF5N11O5
Molecular Weight1511.46 g/mol
Exact Mass1509.46
IUPAC Name5-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
SMILES[C-]#[N+]c1c[nH]c2c(F)cc(/C(=C\C(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(Br)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CC(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CCO)c3ccccc3)cc12
InChIInChI=1S/C20H17FN2O2.C20H15FN2O2.C19H18FN3.C18H15FN2O.C9H4BrFN2/c2*1-3-25-19(24)11-15(13-7-5-4-6-8-13)14-9-16-18(22-2)12-23-20(16)17(21)10-14;1-21-9-8-15(13-6-4-3-5-7-13)14-10-16-18(22-2)12-23-19(16)17(20)11-14;1-20-17-11-21-18-15(17)9-13(10-16(18)19)14(7-8-22)12-5-3-2-4-6-12;1-12-8-4-13-9-6(8)2-5(10)3-7(9)11/h4-10,12,15,23H,3,11H2,1H3;4-12,23H,3H2,1H3;3-7,10-12,15,21,23H,8-9H2,1H3;2-6,9-11,14,21-22H,7-8H2;2-4,13H/b;15-11-;;;
InChIKeyMDVKUMNSYLGYHI-HBWVITKUSA-N
XLogP22.39
TPSA185.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.46
LogP ≤ 522.39
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-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 with MolForge

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Launch Full Analysis

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
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
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-3-propan-2-yl-1H-indole;4-fluoro-3-propan-2-yl-1H-indole;5-fluoro-3-propan-2-yl-1H-indole;6-fluoro-3-propan-2-yl-1H-indole;7-fluoro-3-propan-2-yl-1H-indole;methane;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;1-(3-propan-2-yl-1H-indol-2-yl)ethanone;(3-propan-2-yl-1H-indol-5-yl)methanol
CID 158146493
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c[nH]c2c(F)cc(/C(=C\C(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(Br)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CC(=O)OCC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(F)cc(C(CCO)c3ccccc3)cc12.
What is the InChIKey of 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?
The InChIKey is MDVKUMNSYLGYHI-HBWVITKUSA-N. The full InChI is InChI=1S/C20H17FN2O2.C20H15FN2O2.C19H18FN3.C18H15FN2O.C9H4BrFN2/c2*1-3-25-19(24)11-15(13-7-5-4-6-8-13)14-9-16-18(22-2)12-23-20(16)17(21)10-14;1-21-9-8-15(13-6-4-3-5-7-13)14-10-16-18(22-2)12-23-19(16)17(20)11-14;1-20-17-11-21-18-15(17)9-13(10-16(18)19)14(7-8-22)12-5-3-2-4-6-12;1-12-8-4-13-9-6(8)2-5(10)3-7(9)11/h4-10,12,15,23H,3,11H2,1H3;4-12,23H,3H2,1H3;3-7,10-12,15,21,23H,8-9H2,1H3;2-6,9-11,14,21-22H,7-8H2;2-4,13H/b;15-11-;;;.
What are the key properties of 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?
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 has a molecular weight of 1511.46 g/mol, XLogP of 22.39, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159537977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).