2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C130H148ClF6N10O3+5 — CID 160918325

About 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 160918325) has the molecular formula C130H148ClF6N10O3+5 and a molecular weight of 2048.12 g/mol. Its IUPAC name is 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

• Compound Name: 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• PubChem CID: 160918325
• Molecular Formula: C130H148ClF6N10O3+5
• Molecular Weight: 2048.12 g/mol
• Exact Mass: 2046.13
• IUPAC Name: 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• SMILES: CCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CC)C(C)(C)c2cc(C(F)(F)F)ccc21.CCCCN1C(=CC=Cc2oc3ccccc3[n+]2CC)C(C)(C)c2cc(Cl)ccc21.CCCN1/C(=C/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)C(C)(C)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C29H37N2.C27H30F3N2O.C26H30ClN2O.C25H29N2.C23H22F3N2O/c1-7-20-30-24-16-11-9-14-22(24)28(3,4)26(30)18-13-19-27-29(5,6)23-15-10-12-17-25(23)31(27)21-8-2;1-5-7-17-32-21-16-15-19(27(28,29)30)18-20(21)26(3,4)24(32)13-10-14-25-31(6-2)22-11-8-9-12-23(22)33-25;1-5-7-17-29-21-16-15-19(27)18-20(21)26(3,4)24(29)13-10-14-25-28(6-2)22-11-8-9-12-23(22)30-25;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;1-22(2)16-14-15(23(24,25)26)12-13-17(16)27(3)20(22)10-7-11-21-28(4)18-8-5-6-9-19(18)29-21/h9-19H,7-8,20-21H2,1-6H3;8-16,18H,5-7,17H2,1-4H3;8-16,18H,5-7,17H2,1-4H3;7-17H,1-6H3;5-14H,1-4H3/q5*+1
• InChIKey: DGTJIGMBWHIAGU-UHFFFAOYSA-N
• XLogP: 32.42
• TPSA: 73.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2048.12
LogP ≤ 5	32.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The IUPAC name of 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 160918325) is 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

What is the SMILES notation for 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The canonical SMILES for 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is CCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CC)C(C)(C)c2cc(C(F)(F)F)ccc21.CCCCN1C(=CC=Cc2oc3ccccc3[n+]2CC)C(C)(C)c2cc(Cl)ccc21.CCCN1/C(=C/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)C(C)(C)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The InChIKey is DGTJIGMBWHIAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2.C27H30F3N2O.C26H30ClN2O.C25H29N2.C23H22F3N2O/c1-7-20-30-24-16-11-9-14-22(24)28(3,4)26(30)18-13-19-27-29(5,6)23-15-10-12-17-25(23)31(27)21-8-2;1-5-7-17-32-21-16-15-19(27(28,29)30)18-20(21)26(3,4)24(32)13-10-14-25-31(6-2)22-11-8-9-12-23(22)33-25;1-5-7-17-29-21-16-15-19(27)18-20(21)26(3,4)24(29)13-10-14-25-28(6-2)22-11-8-9-12-23(22)30-25;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;1-22(2)16-14-15(23(24,25)26)12-13-17(16)27(3)20(22)10-7-11-21-28(4)18-8-5-6-9-19(18)29-21/h9-19H,7-8,20-21H2,1-6H3;8-16,18H,5-7,17H2,1-4H3;8-16,18H,5-7,17H2,1-4H3;7-17H,1-6H3;5-14H,1-4H3/q5*+1.

What are the key properties of 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 2048.12 g/mol, XLogP of 32.42, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[(E,3E)-3-[1-butyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole;3-methyl-2-[(E,3E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 160918325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).