dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate

C30H25BrN2O5 — CID 45051095

IUPACdimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(Cc3ccccc3)c3cc(C)c(C)cc3n2c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H25BrN2O5/c1-17-14-22-23(15-18(17)2)33-26(27(34)20-10-12-21(31)13-11-20)24(29(35)37-3)25(30(36)38-4)28(33)32(22)16-19-8-6-5-7-9-19/h5-15H,16H2,1-4H3
InChIKeyRMCAQQVVPNITQD-UHFFFAOYSA-N
MW573.44 g/mol
LogP6.13
Rot. Bonds6

About dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate

dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate (PubChem CID 45051095) has the molecular formula C30H25BrN2O5 and a molecular weight of 573.44 g/mol. Its IUPAC name is dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
PubChem CID45051095
Molecular FormulaC30H25BrN2O5
Molecular Weight573.44 g/mol
Exact Mass572.09
IUPAC Namedimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(Cc3ccccc3)c3cc(C)c(C)cc3n2c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H25BrN2O5/c1-17-14-22-23(15-18(17)2)33-26(27(34)20-10-12-21(31)13-11-20)24(29(35)37-3)25(30(36)38-4)28(33)32(22)16-19-8-6-5-7-9-19/h5-15H,16H2,1-4H3
InChIKeyRMCAQQVVPNITQD-UHFFFAOYSA-N
XLogP6.13
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.44
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate (CID 45051095) is dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)c2n(Cc3ccccc3)c3cc(C)c(C)cc3n2c1C(=O)c1ccc(Br)cc1.
What is the InChIKey of dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate?
The InChIKey is RMCAQQVVPNITQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O5/c1-17-14-22-23(15-18(17)2)33-26(27(34)20-10-12-21(31)13-11-20)24(29(35)37-3)25(30(36)38-4)28(33)32(22)16-19-8-6-5-7-9-19/h5-15H,16H2,1-4H3.
What are the key properties of dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate?
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate has a molecular weight of 573.44 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate is sourced from PubChem (CID 45051095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).