(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium

C29H24N2P+ — CID 21251543

IUPAC(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium
SMILESCn1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2cc(C#N)ccc21
InChIInChI=1S/C29H24N2P/c1-31-25(20-24-19-23(21-30)17-18-29(24)31)22-32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20H,22H2,1H3/q+1
InChIKeyRTWQYUMEEWQTFQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.54
Rot. Bonds5

About (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium

(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium (PubChem CID 21251543) has the molecular formula C29H24N2P+ and a molecular weight of 431.50 g/mol. Its IUPAC name is (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium
PubChem CID21251543
Molecular FormulaC29H24N2P+
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium
SMILESCn1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2cc(C#N)ccc21
InChIInChI=1S/C29H24N2P/c1-31-25(20-24-19-23(21-30)17-18-29(24)31)22-32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20H,22H2,1H3/q+1
InChIKeyRTWQYUMEEWQTFQ-UHFFFAOYSA-N
XLogP5.54
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-methylindol-2-yl)ethyl]benzonitrile
CID 23296415
1-(2-methylphenyl)indole-5-carbonitrile
CID 174335464
2-(4-methoxyphenyl)-1-methylindole-5-carbonitrile
CID 21432563
12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile
CID 118860561
2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
CID 83440746
1-benzyl-2-phenylindole-5-carbonitrile
CID 134943475
1-ethyl-2-formylindole-5-carbonitrile
CID 139469663
3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
CID 104712639
1-methylindazole-5-carbonitrile
CID 10583041
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
(3-cyano-4-methylphenyl)methyl-triphenylphosphanium
CID 88504589
2-(dimethylamino)-2-(1-methylindol-2-yl)acetonitrile
CID 15175186

Frequently Asked Questions

What is the IUPAC name of (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium (CID 21251543) is (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium is Cn1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2cc(C#N)ccc21.
What is the InChIKey of (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium?
The InChIKey is RTWQYUMEEWQTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2P/c1-31-25(20-24-19-23(21-30)17-18-29(24)31)22-32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20H,22H2,1H3/q+1.
What are the key properties of (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium?
(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium has a molecular weight of 431.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 21251543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).