2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate

C39H35N3O3S — CID 135848152

IUPAC2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate
SMILESC[N+]1=C(/C=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H28N3.C7H8O3S/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23;1-6-2-4-7(5-3-6)11(8,9)10/h4-22H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRHYBTAZGAJJDLU-UHFFFAOYSA-M
MW625.79 g/mol
LogP8.31
Rot. Bonds5

About 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate

2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 135848152) has the molecular formula C39H35N3O3S and a molecular weight of 625.79 g/mol. Its IUPAC name is 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate
PubChem CID135848152
Molecular FormulaC39H35N3O3S
Molecular Weight625.79 g/mol
Exact Mass625.24
IUPAC Name2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate
SMILESC[N+]1=C(/C=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H28N3.C7H8O3S/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23;1-6-2-4-7(5-3-6)11(8,9)10/h4-22H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRHYBTAZGAJJDLU-UHFFFAOYSA-M
XLogP8.31
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate (CID 135848152) is 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate is C[N+]1=C(/C=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is RHYBTAZGAJJDLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N3.C7H8O3S/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23;1-6-2-4-7(5-3-6)11(8,9)10/h4-22H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate?
2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 625.79 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 135848152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).