[2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate

C29H27N2O2S+ — CID 76788052

About [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate

[2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate (PubChem CID 76788052) has the molecular formula C29H27N2O2S+ and a molecular weight of 467.61 g/mol. Its IUPAC name is [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate.

Molecular Properties

• Compound Name: [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate
• PubChem CID: 76788052
• Molecular Formula: C29H27N2O2S+
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.18
• IUPAC Name: [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate
• SMILES: O=COC[n+]1c(C=Cc2ccc3c(c2)C2CCCC2N3Cc2ccccc2)sc2ccccc21
• InChI: InChI=1S/C29H27N2O2S/c32-20-33-19-31-27-10-4-5-12-28(27)34-29(31)16-14-21-13-15-26-24(17-21)23-9-6-11-25(23)30(26)18-22-7-2-1-3-8-22/h1-5,7-8,10,12-17,20,23,25H,6,9,11,18-19H2/q+1
• InChIKey: LANQHYLRNJRGPP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate?

The IUPAC name of [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate (CID 76788052) is [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate.

What is the SMILES notation for [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate?

The canonical SMILES for [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate is O=COC[n+]1c(C=Cc2ccc3c(c2)C2CCCC2N3Cc2ccccc2)sc2ccccc21.

What is the InChIKey of [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate?

The InChIKey is LANQHYLRNJRGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O2S/c32-20-33-19-31-27-10-4-5-12-28(27)34-29(31)16-14-21-13-15-26-24(17-21)23-9-6-11-25(23)30(26)18-22-7-2-1-3-8-22/h1-5,7-8,10,12-17,20,23,25H,6,9,11,18-19H2/q+1.

What are the key properties of [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate?

[2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate has a molecular weight of 467.61 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate is sourced from PubChem (CID 76788052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).