2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium

C28H30N3+ — CID 59319648

IUPAC2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
SMILESCN1C(=CC2=[N+](C)c3ncccc3C2(C)C)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C28H30N3/c1-27(2)22-15-11-17-29-26(22)31(5)24(27)18-25-28(3,19-20-12-7-6-8-13-20)21-14-9-10-16-23(21)30(25)4/h6-18H,19H2,1-5H3/q+1
InChIKeyHENGEEUKHAPYSX-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.62
Rot. Bonds3

About 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium

2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium (PubChem CID 59319648) has the molecular formula C28H30N3+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium.

Molecular Properties

Compound Name2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
PubChem CID59319648
Molecular FormulaC28H30N3+
Molecular Weight408.57 g/mol
Exact Mass408.24
IUPAC Name2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
SMILESCN1C(=CC2=[N+](C)c3ncccc3C2(C)C)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C28H30N3/c1-27(2)22-15-11-17-29-26(22)31(5)24(27)18-25-28(3,19-20-12-7-6-8-13-20)21-14-9-10-16-23(21)30(25)4/h6-18H,19H2,1-5H3/q+1
InChIKeyHENGEEUKHAPYSX-UHFFFAOYSA-N
XLogP5.62
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
The IUPAC name of 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium (CID 59319648) is 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium.
What is the SMILES notation for 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
The canonical SMILES for 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium is CN1C(=CC2=[N+](C)c3ncccc3C2(C)C)C(C)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
The InChIKey is HENGEEUKHAPYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3/c1-27(2)22-15-11-17-29-26(22)31(5)24(27)18-25-28(3,19-20-12-7-6-8-13-20)21-14-9-10-16-23(21)30(25)4/h6-18H,19H2,1-5H3/q+1.
What are the key properties of 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium has a molecular weight of 408.57 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium is sourced from PubChem (CID 59319648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).