2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium

C136H125N14O11S2+5 — CID 159451247

About 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium

2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium (PubChem CID 159451247) has the molecular formula C136H125N14O11S2+5 and a molecular weight of 2195.72 g/mol. Its IUPAC name is 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium
• PubChem CID: 159451247
• Molecular Formula: C136H125N14O11S2+5
• Molecular Weight: 2195.72 g/mol
• Exact Mass: 2193.91
• IUPAC Name: 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium
• SMILES: CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2cc([N+](=O)[O-])ccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C32H29N2O.C26H23N4O5.C26H24N3O3.C26H24N3O2S.C26H25N2S/c1-33-27-18-10-9-17-26(27)32(22-24-13-5-3-6-14-24,23-25-15-7-4-8-16-25)30(33)21-31-34(2)28-19-11-12-20-29(28)35-31;1-26(16-17-8-10-18(11-9-17)29(31)32)20-14-19(30(33)34)12-13-21(20)27(2)24(26)15-25-28(3)22-6-4-5-7-23(22)35-25;2*1-26(17-18-12-14-19(15-13-18)29(30)31)20-8-4-5-9-21(20)27(2)24(26)16-25-28(3)22-10-6-7-11-23(22)32-25;1-26(18-19-11-5-4-6-12-19)20-13-7-8-14-21(20)27(2)24(26)17-25-28(3)22-15-9-10-16-23(22)29-25/h3-21H,22-23H2,1-2H3;4-15H,16H2,1-3H3;2*4-16H,17H2,1-3H3;4-17H,18H2,1-3H3/q5*+1
• InChIKey: LTKDHTWXWCROPT-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 247.58 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.72
LogP ≤ 5	28.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium?

The IUPAC name of 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium (CID 159451247) is 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium.

What is the SMILES notation for 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium?

The canonical SMILES for 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium is CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2cc([N+](=O)[O-])ccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2ccccc21.

What is the InChIKey of 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium?

The InChIKey is LTKDHTWXWCROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N2O.C26H23N4O5.C26H24N3O3.C26H24N3O2S.C26H25N2S/c1-33-27-18-10-9-17-26(27)32(22-24-13-5-3-6-14-24,23-25-15-7-4-8-16-25)30(33)21-31-34(2)28-19-11-12-20-29(28)35-31;1-26(16-17-8-10-18(11-9-17)29(31)32)20-14-19(30(33)34)12-13-21(20)27(2)24(26)15-25-28(3)22-6-4-5-7-23(22)35-25;2*1-26(17-18-12-14-19(15-13-18)29(30)31)20-8-4-5-9-21(20)27(2)24(26)16-25-28(3)22-10-6-7-11-23(22)32-25;1-26(18-19-11-5-4-6-12-19)20-13-7-8-14-21(20)27(2)24(26)17-25-28(3)22-15-9-10-16-23(22)29-25/h3-21H,22-23H2,1-2H3;4-15H,16H2,1-3H3;2*4-16H,17H2,1-3H3;4-17H,18H2,1-3H3/q5*+1.

What are the key properties of 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium?

2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium has a molecular weight of 2195.72 g/mol, XLogP of 28.04, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium;2-[[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 159451247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).