5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium

C32H32ClNP+ — CID 122600319

IUPAC5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium
SMILESCn1c(CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2cc(Cl)ccc21
InChIInChI=1S/C32H32ClNP/c1-34-28(25-26-24-27(33)21-22-32(26)34)14-6-5-13-23-35(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h2-4,7-12,15-22,24-25H,5-6,13-14,23H2,1H3/q+1
InChIKeyXFBHRCKALOWAFX-UHFFFAOYSA-N
MW497.04 g/mol
LogP7.54
Rot. Bonds9

About 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium

5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium (PubChem CID 122600319) has the molecular formula C32H32ClNP+ and a molecular weight of 497.04 g/mol. Its IUPAC name is 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium.

Molecular Properties

Compound Name5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium
PubChem CID122600319
Molecular FormulaC32H32ClNP+
Molecular Weight497.04 g/mol
Exact Mass496.20
IUPAC Name5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium
SMILESCn1c(CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2cc(Cl)ccc21
InChIInChI=1S/C32H32ClNP/c1-34-28(25-26-24-27(33)21-22-32(26)34)14-6-5-13-23-35(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h2-4,7-12,15-22,24-25H,5-6,13-14,23H2,1H3/q+1
InChIKeyXFBHRCKALOWAFX-UHFFFAOYSA-N
XLogP7.54
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol
CID 122600353
1-(5-chloro-1-methylindol-2-yl)propan-2-amine
CID 82662230
5-chloro-2-(ethylsulfonylmethyl)-1-methylindole
CID 117176679
5-chloro-1-methyl-2-(propan-2-ylsulfonylmethyl)indole
CID 117176680
5-chloro-1-methyl-2-[(2-methylphenoxy)methyl]indole
CID 117176704
5-chloro-2-[(3-chlorophenoxy)methyl]-1-methylindole
CID 117176769
triphenyl(11-phenylundecyl)phosphanium
CID 23583359
1-methyl-2-pentadecylindole-5-carboxylic acid
CID 12797267
(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium
CID 21251543
(5-chloro-1-methylindol-2-yl)-triethylsilane
CID 167452826
1-methyl-2-pentylindol-5-amine
CID 150191392
5-chloro-1-methyl-2-[(3-methylphenoxy)methyl]indole
CID 117176751

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium?
The IUPAC name of 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium (CID 122600319) is 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium.
What is the SMILES notation for 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium?
The canonical SMILES for 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium is Cn1c(CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2cc(Cl)ccc21.
What is the InChIKey of 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium?
The InChIKey is XFBHRCKALOWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNP/c1-34-28(25-26-24-27(33)21-22-32(26)34)14-6-5-13-23-35(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h2-4,7-12,15-22,24-25H,5-6,13-14,23H2,1H3/q+1.
What are the key properties of 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium?
5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium has a molecular weight of 497.04 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium is sourced from PubChem (CID 122600319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).