benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C27H25BrN4O3 — CID 69023880

IUPACbenzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(Cc2nc3ccc(Br)cc3[nH]2)cc1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H25BrN4O3/c28-20-10-13-22-23(16-20)31-25(30-22)15-18-8-11-21(12-9-18)29-26(33)24-7-4-14-32(24)27(34)35-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,16,24H,4,7,14-15,17H2,(H,29,33)(H,30,31)
InChIKeyBPOHXDKYBNYKAN-UHFFFAOYSA-N
MW533.43 g/mol
LogP5.66
Rot. Bonds6

About benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69023880) has the molecular formula C27H25BrN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69023880
Molecular FormulaC27H25BrN4O3
Molecular Weight533.43 g/mol
Exact Mass532.11
IUPAC Namebenzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(Cc2nc3ccc(Br)cc3[nH]2)cc1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H25BrN4O3/c28-20-10-13-22-23(16-20)31-25(30-22)15-18-8-11-21(12-9-18)29-26(33)24-7-4-14-32(24)27(34)35-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,16,24H,4,7,14-15,17H2,(H,29,33)(H,30,31)
InChIKeyBPOHXDKYBNYKAN-UHFFFAOYSA-N
XLogP5.66
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 69023880) is benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(Cc2nc3ccc(Br)cc3[nH]2)cc1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BPOHXDKYBNYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O3/c28-20-10-13-22-23(16-20)31-25(30-22)15-18-8-11-21(12-9-18)29-26(33)24-7-4-14-32(24)27(34)35-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,16,24H,4,7,14-15,17H2,(H,29,33)(H,30,31).
What are the key properties of benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 533.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69023880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).