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

C29H27N2O3S+ — CID 58454884

IUPAC2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
SMILESO=C(O)C[n+]1c(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)sc2ccccc21
InChIInChI=1S/C29H26N2O3S/c32-18-20-8-12-21(13-9-20)31-24-6-3-4-22(24)23-16-19(10-14-25(23)31)11-15-28-30(17-29(33)34)26-5-1-2-7-27(26)35-28/h1-2,5,7-16,22,24,32H,3-4,6,17-18H2/p+1
InChIKeyQMYBFIVKAAQSJJ-UHFFFAOYSA-O
MW483.61 g/mol
LogP5.72
Rot. Bonds6

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

2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (PubChem CID 58454884) has the molecular formula C29H27N2O3S+ and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
PubChem CID58454884
Molecular FormulaC29H27N2O3S+
Molecular Weight483.61 g/mol
Exact Mass483.17
IUPAC Name2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
SMILESO=C(O)C[n+]1c(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)sc2ccccc21
InChIInChI=1S/C29H26N2O3S/c32-18-20-8-12-21(13-9-20)31-24-6-3-4-22(24)23-16-19(10-14-25(23)31)11-15-28-30(17-29(33)34)26-5-1-2-7-27(26)35-28/h1-2,5,7-16,22,24,32H,3-4,6,17-18H2/p+1
InChIKeyQMYBFIVKAAQSJJ-UHFFFAOYSA-O
XLogP5.72
TPSA64.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-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-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid (CID 58454884) is 2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-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-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-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-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-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=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)sc2ccccc21.
What is the InChIKey of 2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid?
The InChIKey is QMYBFIVKAAQSJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N2O3S/c32-18-20-8-12-21(13-9-20)31-24-6-3-4-22(24)23-16-19(10-14-25(23)31)11-15-28-30(17-29(33)34)26-5-1-2-7-27(26)35-28/h1-2,5,7-16,22,24,32H,3-4,6,17-18H2/p+1.
What are the key properties of 2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid?
2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-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 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-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 58454884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).