1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one

C30H27BrN3OP — CID 140976509

IUPAC1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C30H27BrN3OP/c31-36(23-12-4-1-5-13-23,24-14-6-2-7-15-24,25-16-8-3-9-17-25)28-20-21-34(30(28)35)22-29-32-26-18-10-11-19-27(26)33-29/h1-19,28H,20-22H2,(H,32,33)
InChIKeyIAGZUEWWTASVMJ-UHFFFAOYSA-N
MW556.44 g/mol
LogP5.50
Rot. Bonds6

About 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one

1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one (PubChem CID 140976509) has the molecular formula C30H27BrN3OP and a molecular weight of 556.44 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one
PubChem CID140976509
Molecular FormulaC30H27BrN3OP
Molecular Weight556.44 g/mol
Exact Mass555.11
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C30H27BrN3OP/c31-36(23-12-4-1-5-13-23,24-14-6-2-7-15-24,25-16-8-3-9-17-25)28-20-21-34(30(28)35)22-29-32-26-18-10-11-19-27(26)33-29/h1-19,28H,20-22H2,(H,32,33)
InChIKeyIAGZUEWWTASVMJ-UHFFFAOYSA-N
XLogP5.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392748
2-[(2-phenylpyrrolidin-1-yl)methyl]-1H-benzimidazole
CID 175651550
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
2-[(3-methylidenepiperidin-1-yl)methyl]-1H-benzimidazole
CID 122244910
1-(1H-benzimidazol-2-ylmethyl)-3,3-diethylpyrrolidine-2,5-dione
CID 115281556
2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126892606
(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124846890
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one (CID 140976509) is 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one is O=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one?
The InChIKey is IAGZUEWWTASVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN3OP/c31-36(23-12-4-1-5-13-23,24-14-6-2-7-15-24,25-16-8-3-9-17-25)28-20-21-34(30(28)35)22-29-32-26-18-10-11-19-27(26)33-29/h1-19,28H,20-22H2,(H,32,33).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one?
1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one has a molecular weight of 556.44 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one is sourced from PubChem (CID 140976509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).