2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

C29H27N2O3S+ — CID 75217740

About 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (PubChem CID 75217740) has the molecular formula C29H27N2O3S+ and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
• PubChem CID: 75217740
• Molecular Formula: C29H27N2O3S+
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.17
• IUPAC Name: 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
• SMILES: COc1ccc(N2c3ccc(C=Cc4sc5ccccc5[n+]4CC(=O)O)cc3C3CCCC32)cc1
• InChI: InChI=1S/C29H26N2O3S/c1-34-21-13-11-20(12-14-21)31-24-7-4-5-22(24)23-17-19(9-15-25(23)31)10-16-28-30(18-29(32)33)26-6-2-3-8-27(26)35-28/h2-3,6,8-17,22,24H,4-5,7,18H2,1H3/p+1
• InChIKey: PXERQBLWJJWRJG-UHFFFAOYSA-O
• XLogP: 6.24
• TPSA: 53.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (CID 75217740) is 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid.

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

The canonical SMILES for 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid is COc1ccc(N2c3ccc(C=Cc4sc5ccccc5[n+]4CC(=O)O)cc3C3CCCC32)cc1.

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

The InChIKey is PXERQBLWJJWRJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N2O3S/c1-34-21-13-11-20(12-14-21)31-24-7-4-5-22(24)23-17-19(9-15-25(23)31)10-16-28-30(18-29(32)33)26-6-2-3-8-27(26)35-28/h2-3,6,8-17,22,24H,4-5,7,18H2,1H3/p+1.

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

2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid has a molecular weight of 483.61 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 75217740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).