2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium

C138H132Cl2F3N9O7S+4 — CID 159776899

About 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium

2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium (PubChem CID 159776899) has the molecular formula C138H132Cl2F3N9O7S+4 and a molecular weight of 2188.60 g/mol. Its IUPAC name is 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium
• PubChem CID: 159776899
• Molecular Formula: C138H132Cl2F3N9O7S+4
• Molecular Weight: 2188.60 g/mol
• Exact Mass: 2185.93
• IUPAC Name: 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium
• SMILES: CC(C)Oc1ccc(CCN2C(=Cc3oc4ccccc4[n+]3C)C(C)(Cc3ccccc3)c3cc([N+](=O)[O-])ccc32)cc1.CCCN1C(=Cc2oc3cc4ccccc4cc3[n+]2CCC)C(C)(Cc2ccc(C)cc2)c2c1ccc1ccccc21.CCCN1C(=Cc2sc3c4ccccc4ccc3[n+]2CCC)C(C)(Cc2ccccc2C(F)(F)F)c2c1ccc1ccccc21.CN1C(=Cc2oc3cc(Cl)ccc3[n+]2C)C(C)(Cc2ccco2)c2cc(Cl)ccc21
• InChI: InChI=1S/C39H36F3N2S.C39H39N2O.C36H36N3O4.C24H21Cl2N2O2/c1-4-22-43-32-20-18-26-12-6-9-15-29(26)36(32)38(3,25-28-14-8-11-17-31(28)39(40,41)42)34(43)24-35-44(23-5-2)33-21-19-27-13-7-10-16-30(27)37(33)45-35;1-5-21-40-33-20-19-29-11-9-10-14-32(29)38(33)39(4,26-28-17-15-27(3)16-18-28)36(40)25-37-41(22-6-2)34-23-30-12-7-8-13-31(30)24-35(34)42-37;1-25(2)42-29-17-14-26(15-18-29)20-21-38-31-19-16-28(39(40)41)22-30(31)36(3,24-27-10-6-5-7-11-27)34(38)23-35-37(4)32-12-8-9-13-33(32)43-35;1-24(14-17-5-4-10-29-17)18-11-15(25)6-8-19(18)27(2)22(24)13-23-28(3)20-9-7-16(26)12-21(20)30-23/h6-21,24H,4-5,22-23,25H2,1-3H3;7-20,23-25H,5-6,21-22,26H2,1-4H3;5-19,22-23,25H,20-21,24H2,1-4H3;4-13H,14H2,1-3H3/q4*+1
• InChIKey: NGVZIMSIWHQQFT-UHFFFAOYSA-N
• XLogP: 33.92
• TPSA: 133.41 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.60
LogP ≤ 5	33.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium?

The IUPAC name of 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium (CID 159776899) is 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium.

What is the SMILES notation for 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium?

The canonical SMILES for 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium is CC(C)Oc1ccc(CCN2C(=Cc3oc4ccccc4[n+]3C)C(C)(Cc3ccccc3)c3cc([N+](=O)[O-])ccc32)cc1.CCCN1C(=Cc2oc3cc4ccccc4cc3[n+]2CCC)C(C)(Cc2ccc(C)cc2)c2c1ccc1ccccc21.CCCN1C(=Cc2sc3c4ccccc4ccc3[n+]2CCC)C(C)(Cc2ccccc2C(F)(F)F)c2c1ccc1ccccc21.CN1C(=Cc2oc3cc(Cl)ccc3[n+]2C)C(C)(Cc2ccco2)c2cc(Cl)ccc21.

What is the InChIKey of 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium?

The InChIKey is NGVZIMSIWHQQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N2S.C39H39N2O.C36H36N3O4.C24H21Cl2N2O2/c1-4-22-43-32-20-18-26-12-6-9-15-29(26)36(32)38(3,25-28-14-8-11-17-31(28)39(40,41)42)34(43)24-35-44(23-5-2)33-21-19-27-13-7-10-16-30(27)37(33)45-35;1-5-21-40-33-20-19-29-11-9-10-14-32(29)38(33)39(4,26-28-17-15-27(3)16-18-28)36(40)25-37-41(22-6-2)34-23-30-12-7-8-13-31(30)24-35(34)42-37;1-25(2)42-29-17-14-26(15-18-29)20-21-38-31-19-16-28(39(40)41)22-30(31)36(3,24-27-10-6-5-7-11-27)34(38)23-35-37(4)32-12-8-9-13-33(32)43-35;1-24(14-17-5-4-10-29-17)18-11-15(25)6-8-19(18)27(2)22(24)13-23-28(3)20-9-7-16(26)12-21(20)30-23/h6-21,24H,4-5,22-23,25H2,1-3H3;7-20,23-25H,5-6,21-22,26H2,1-4H3;5-19,22-23,25H,20-21,24H2,1-4H3;4-13H,14H2,1-3H3/q4*+1.

What are the key properties of 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium?

2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium has a molecular weight of 2188.60 g/mol, XLogP of 33.92, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-benzyl-3-methyl-5-nitro-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;6-chloro-2-[[5-chloro-3-(furan-2-ylmethyl)-1,3-dimethylindol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1-methyl-1-[(4-methylphenyl)methyl]-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[f][1,3]benzoxazol-3-ium;2-[[1-methyl-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 159776899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).