(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide

C27H24BrN2P — CID 165027321

IUPAC(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide
SMILESCn1ccc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc21.[Br-]
InChIInChI=1S/C27H24N2P.BrH/c1-29-20-19-22-17-18-23(28-27(22)29)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyUNMQENYRWFMDIX-UHFFFAOYSA-M
MW487.38 g/mol
LogP2.07
Rot. Bonds5

About (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide

(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide (PubChem CID 165027321) has the molecular formula C27H24BrN2P and a molecular weight of 487.38 g/mol. Its IUPAC name is (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide
PubChem CID165027321
Molecular FormulaC27H24BrN2P
Molecular Weight487.38 g/mol
Exact Mass486.09
IUPAC Name(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide
SMILESCn1ccc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc21.[Br-]
InChIInChI=1S/C27H24N2P.BrH/c1-29-20-19-22-17-18-23(28-27(22)29)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyUNMQENYRWFMDIX-UHFFFAOYSA-M
XLogP2.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide?
The IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide (CID 165027321) is (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide is Cn1ccc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc21.[Br-].
What is the InChIKey of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide?
The InChIKey is UNMQENYRWFMDIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N2P.BrH/c1-29-20-19-22-17-18-23(28-27(22)29)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide?
(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide has a molecular weight of 487.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 165027321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).