2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

C33H29N2O3S+ — CID 76790799

About 2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-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-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (PubChem CID 76790799) has the molecular formula C33H29N2O3S+ and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-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-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
• PubChem CID: 76790799
• Molecular Formula: C33H29N2O3S+
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
• SMILES: O=C(O)C[n+]1c(C=Cc2ccc3c(c2)C2CCCC2N3c2ccc3cc(CO)ccc3c2)sc2ccccc21
• InChI: InChI=1S/C33H28N2O3S/c36-20-22-8-11-24-18-25(13-12-23(24)16-22)35-28-6-3-4-26(28)27-17-21(9-14-29(27)35)10-15-32-34(19-33(37)38)30-5-1-2-7-31(30)39-32/h1-2,5,7-18,26,28,36H,3-4,6,19-20H2/p+1
• InChIKey: AILQJPBCGGZYDP-UHFFFAOYSA-O
• XLogP: 6.88
• TPSA: 64.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
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-[6-(hydroxymethyl)naphthalen-2-yl]-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-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (CID 76790799) is 2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-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-[6-(hydroxymethyl)naphthalen-2-yl]-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-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid is O=C(O)C[n+]1c(C=Cc2ccc3c(c2)C2CCCC2N3c2ccc3cc(CO)ccc3c2)sc2ccccc21.

What is the InChIKey of 2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid?

The InChIKey is AILQJPBCGGZYDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28N2O3S/c36-20-22-8-11-24-18-25(13-12-23(24)16-22)35-28-6-3-4-26(28)27-17-21(9-14-29(27)35)10-15-32-34(19-33(37)38)30-5-1-2-7-31(30)39-32/h1-2,5,7-18,26,28,36H,3-4,6,19-20H2/p+1.

What are the key properties of 2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-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-[6-(hydroxymethyl)naphthalen-2-yl]-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 533.67 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-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 76790799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).