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

C36H34N4O3S — CID 135848166

IUPAC4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile
SMILESC[N+]1=C(/C=C/c2c(-c3ccccc3)n(CCC#N)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H27N4.C7H8O3S/c1-29(2)24-14-9-19-31-28(24)32(3)26(29)17-16-23-22-13-7-8-15-25(22)33(20-10-18-30)27(23)21-11-5-4-6-12-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11-17,19H,10,20H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPBBNOYLMQQNWNI-UHFFFAOYSA-M
MW602.76 g/mol
LogP7.24
Rot. Bonds6

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

4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile (PubChem CID 135848166) has the molecular formula C36H34N4O3S and a molecular weight of 602.76 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile
PubChem CID135848166
Molecular FormulaC36H34N4O3S
Molecular Weight602.76 g/mol
Exact Mass602.24
IUPAC Name4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile
SMILESC[N+]1=C(/C=C/c2c(-c3ccccc3)n(CCC#N)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H27N4.C7H8O3S/c1-29(2)24-14-9-19-31-28(24)32(3)26(29)17-16-23-22-13-7-8-15-25(22)33(20-10-18-30)27(23)21-11-5-4-6-12-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11-17,19H,10,20H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPBBNOYLMQQNWNI-UHFFFAOYSA-M
XLogP7.24
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile?
The IUPAC name of 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile (CID 135848166) is 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile?
The canonical SMILES for 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile is C[N+]1=C(/C=C/c2c(-c3ccccc3)n(CCC#N)c3ccccc23)C(C)(C)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile?
The InChIKey is PBBNOYLMQQNWNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N4.C7H8O3S/c1-29(2)24-14-9-19-31-28(24)32(3)26(29)17-16-23-22-13-7-8-15-25(22)33(20-10-18-30)27(23)21-11-5-4-6-12-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11-17,19H,10,20H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile?
4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile has a molecular weight of 602.76 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-[2-phenyl-3-[(E)-2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 135848166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).