(3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium

C27H22BrNP+ — CID 177284134

IUPAC(3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium
SMILESBrc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H22BrNP/c28-27-24-18-10-11-19-25(24)29-26(27)20-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,29H,20H2/q+1
InChIKeyDHSQDOUFRGPSBJ-UHFFFAOYSA-N
MW471.36 g/mol
LogP6.42
Rot. Bonds5

About (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium

(3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium (PubChem CID 177284134) has the molecular formula C27H22BrNP+ and a molecular weight of 471.36 g/mol. Its IUPAC name is (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium
PubChem CID177284134
Molecular FormulaC27H22BrNP+
Molecular Weight471.36 g/mol
Exact Mass470.07
IUPAC Name(3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium
SMILESBrc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H22BrNP/c28-27-24-18-10-11-19-25(24)29-26(27)20-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,29H,20H2/q+1
InChIKeyDHSQDOUFRGPSBJ-UHFFFAOYSA-N
XLogP6.42
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-1H-indol-2-yl)ethanamine
CID 84629371
1H-indol-3-ylmethyl(triphenyl)phosphanium
CID 140905729
triphenyl(9H-pyrido[3,4-b]indol-3-ylmethyl)phosphanium
CID 175029636
2-(3-bromo-1H-indol-2-yl)ethyl formate
CID 174585804
naphthalen-1-ylmethyl(triphenyl)phosphanium
CID 2734114
(5-bromonaphthalen-1-yl)methyl-triphenylphosphanium
CID 131887795
bis(9H-carbazole);platinum(2+)
CID 175826437
(2-bromophenyl)methyl-triphenylphosphanium;hydrobromide
CID 174764929
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
2,2-dibromoethyl(triphenyl)phosphanium
CID 54589542
9H-carbazole
CID 66668984
bromomethane;9H-carbazole
CID 67594562

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium (CID 177284134) is (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium is Brc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium?
The InChIKey is DHSQDOUFRGPSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNP/c28-27-24-18-10-11-19-25(24)29-26(27)20-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,29H,20H2/q+1.
What are the key properties of (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium?
(3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium has a molecular weight of 471.36 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1H-indol-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 177284134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).