2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium

C151H148BrN14O9S2+5 — CID 158571599

About 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium

2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium (PubChem CID 158571599) has the molecular formula C151H148BrN14O9S2+5 and a molecular weight of 2446.97 g/mol. Its IUPAC name is 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
• PubChem CID: 158571599
• Molecular Formula: C151H148BrN14O9S2+5
• Molecular Weight: 2446.97 g/mol
• Exact Mass: 2444.02
• IUPAC Name: 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
• SMILES: CC[n+]1c(C=CC=C2N(C)c3cc(Br)ccc3C2(C)Cc2ccccc2)sc2ccccc21.CC[n+]1c(C=CC=C2N(C)c3cc(C)c(C)cc3C2(C)Cc2cc([N+](=O)[O-])ccc2O)oc2ccccc21.CC[n+]1c(C=CC=C2N(C)c3ccc([N+](=O)[O-])cc3C2(C)Cc2ccc(C)cc2)oc2ccccc21.[C-]#[N+]c1ccc2c(c1)C(C)(Cc1ccccc1)C(=CC=Cc1sc3ccccc3[n+]1CC)N2C.[C-]#[N+]c1cccc(CC2(C)C(=CC=Cc3oc4ccccc4[n+]3CC)N(C)c3ccc(OC)cc32)c1
• InChI: InChI=1S/C31H31N3O4.C31H30N3O2.C30H30N3O3.C30H28N3S.C29H28BrN2S/c1-6-33-25-10-7-8-11-28(25)38-30(33)13-9-12-29-31(4,19-22-18-23(34(36)37)14-15-27(22)35)24-16-20(2)21(3)17-26(24)32(29)5;1-6-34-27-13-7-8-14-28(27)36-30(34)16-10-15-29-31(2,21-22-11-9-12-23(19-22)32-3)25-20-24(35-5)17-18-26(25)33(29)4;1-5-32-26-9-6-7-10-27(26)36-29(32)12-8-11-28-30(3,20-22-15-13-21(2)14-16-22)24-19-23(33(34)35)17-18-25(24)31(28)4;1-5-33-26-14-9-10-15-27(26)34-29(33)17-11-16-28-30(2,21-22-12-7-6-8-13-22)24-20-23(31-3)18-19-25(24)32(28)4;1-4-32-24-13-8-9-14-26(24)33-28(32)16-10-15-27-29(2,20-21-11-6-5-7-12-21)23-18-17-22(30)19-25(23)31(27)3/h7-18H,6,19H2,1-5H3;7-20H,6,21H2,1-2,4-5H3;6-19H,5,20H2,1-4H3;6-20H,5,21H2,1-2,4H3;5-19H,4,20H2,1-3H3/q;4*+1/p+1
• InChIKey: HSDNDQCULNRMPN-UHFFFAOYSA-O
• XLogP: 34.70
• TPSA: 199.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.97
LogP ≤ 5	34.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?

The IUPAC name of 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium (CID 158571599) is 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium.

What is the SMILES notation for 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?

The canonical SMILES for 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium is CC[n+]1c(C=CC=C2N(C)c3cc(Br)ccc3C2(C)Cc2ccccc2)sc2ccccc21.CC[n+]1c(C=CC=C2N(C)c3cc(C)c(C)cc3C2(C)Cc2cc([N+](=O)[O-])ccc2O)oc2ccccc21.CC[n+]1c(C=CC=C2N(C)c3ccc([N+](=O)[O-])cc3C2(C)Cc2ccc(C)cc2)oc2ccccc21.[C-]#[N+]c1ccc2c(c1)C(C)(Cc1ccccc1)C(=CC=Cc1sc3ccccc3[n+]1CC)N2C.[C-]#[N+]c1cccc(CC2(C)C(=CC=Cc3oc4ccccc4[n+]3CC)N(C)c3ccc(OC)cc32)c1.

What is the InChIKey of 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?

The InChIKey is HSDNDQCULNRMPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H31N3O4.C31H30N3O2.C30H30N3O3.C30H28N3S.C29H28BrN2S/c1-6-33-25-10-7-8-11-28(25)38-30(33)13-9-12-29-31(4,19-22-18-23(34(36)37)14-15-27(22)35)24-16-20(2)21(3)17-26(24)32(29)5;1-6-34-27-13-7-8-14-28(27)36-30(34)16-10-15-29-31(2,21-22-11-9-12-23(19-22)32-3)25-20-24(35-5)17-18-26(25)33(29)4;1-5-32-26-9-6-7-10-27(26)36-29(32)12-8-11-28-30(3,20-22-15-13-21(2)14-16-22)24-19-23(33(34)35)17-18-25(24)31(28)4;1-5-33-26-14-9-10-15-27(26)34-29(33)17-11-16-28-30(2,21-22-12-7-6-8-13-22)24-20-23(31-3)18-19-25(24)32(28)4;1-4-32-24-13-8-9-14-26(24)33-28(32)16-10-15-27-29(2,20-21-11-6-5-7-12-21)23-18-17-22(30)19-25(23)31(27)3/h7-18H,6,19H2,1-5H3;7-20H,6,21H2,1-2,4-5H3;6-19H,5,20H2,1-4H3;6-20H,5,21H2,1-2,4H3;5-19H,4,20H2,1-3H3/q;4*+1/p+1.

What are the key properties of 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?

2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium has a molecular weight of 2446.97 g/mol, XLogP of 34.70, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 158571599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).