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

C33H29N2O3S+ — CID 118668644

IUPAC2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid
SMILESCOc1ccc(N2c3ccc(/C=C/c4sc5c6ccccc6ccc5[n+]4CC(=O)O)cc3C3CCCC32)cc1
InChIInChI=1S/C33H28N2O3S/c1-38-24-14-12-23(13-15-24)35-28-8-4-7-26(28)27-19-21(9-16-29(27)35)10-18-31-34(20-32(36)37)30-17-11-22-5-2-3-6-25(22)33(30)39-31/h2-3,5-6,9-19,26,28H,4,7-8,20H2,1H3/p+1
InChIKeyUQLOLENZROEYKJ-UHFFFAOYSA-O
MW533.67 g/mol
LogP7.39
Rot. Bonds6

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

2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid (PubChem CID 118668644) has the molecular formula C33H29N2O3S+ and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid
PubChem CID118668644
Molecular FormulaC33H29N2O3S+
Molecular Weight533.67 g/mol
Exact Mass533.19
IUPAC Name2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid
SMILESCOc1ccc(N2c3ccc(/C=C/c4sc5c6ccccc6ccc5[n+]4CC(=O)O)cc3C3CCCC32)cc1
InChIInChI=1S/C33H28N2O3S/c1-38-24-14-12-23(13-15-24)35-28-8-4-7-26(28)27-19-21(9-16-29(27)35)10-18-31-34(20-32(36)37)30-17-11-22-5-2-3-6-25(22)33(30)39-31/h2-3,5-6,9-19,26,28H,4,7-8,20H2,1H3/p+1
InChIKeyUQLOLENZROEYKJ-UHFFFAOYSA-O
XLogP7.39
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid (CID 118668644) is 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid is COc1ccc(N2c3ccc(/C=C/c4sc5c6ccccc6ccc5[n+]4CC(=O)O)cc3C3CCCC32)cc1.
What is the InChIKey of 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid?
The InChIKey is UQLOLENZROEYKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28N2O3S/c1-38-24-14-12-23(13-15-24)35-28-8-4-7-26(28)27-19-21(9-16-29(27)35)10-18-31-34(20-32(36)37)30-17-11-22-5-2-3-6-25(22)33(30)39-31/h2-3,5-6,9-19,26,28H,4,7-8,20H2,1H3/p+1.
What are the key properties of 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid?
2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid has a molecular weight of 533.67 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 118668644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).