dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate

C38H33Br2N3O6 — CID 51346504

IUPACdimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate
SMILESCOC(=O)C(C)=C1N(c2ccccc2)C(C(=O)OC)=C(C(=O)OC)C12N(Cc1ccc(Br)cc1)c1ccccc1N2Cc1ccc(Br)cc1
InChIInChI=1S/C38H33Br2N3O6/c1-24(35(44)47-2)34-38(32(36(45)48-3)33(37(46)49-4)43(34)29-10-6-5-7-11-29)41(22-25-14-18-27(39)19-15-25)30-12-8-9-13-31(30)42(38)23-26-16-20-28(40)21-17-26/h5-21H,22-23H2,1-4H3
InChIKeyVOQFMRQDQFMJJV-UHFFFAOYSA-N
MW787.51 g/mol
LogP7.50
Rot. Bonds8

About dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate

dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate (PubChem CID 51346504) has the molecular formula C38H33Br2N3O6 and a molecular weight of 787.51 g/mol. Its IUPAC name is dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate
PubChem CID51346504
Molecular FormulaC38H33Br2N3O6
Molecular Weight787.51 g/mol
Exact Mass785.07
IUPAC Namedimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate
SMILESCOC(=O)C(C)=C1N(c2ccccc2)C(C(=O)OC)=C(C(=O)OC)C12N(Cc1ccc(Br)cc1)c1ccccc1N2Cc1ccc(Br)cc1
InChIInChI=1S/C38H33Br2N3O6/c1-24(35(44)47-2)34-38(32(36(45)48-3)33(37(46)49-4)43(34)29-10-6-5-7-11-29)41(22-25-14-18-27(39)19-15-25)30-12-8-9-13-31(30)42(38)23-26-16-20-28(40)21-17-26/h5-21H,22-23H2,1-4H3
InChIKeyVOQFMRQDQFMJJV-UHFFFAOYSA-N
XLogP7.50
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate?
The IUPAC name of dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate (CID 51346504) is dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate.
What is the SMILES notation for dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate?
The canonical SMILES for dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate is COC(=O)C(C)=C1N(c2ccccc2)C(C(=O)OC)=C(C(=O)OC)C12N(Cc1ccc(Br)cc1)c1ccccc1N2Cc1ccc(Br)cc1.
What is the InChIKey of dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate?
The InChIKey is VOQFMRQDQFMJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Br2N3O6/c1-24(35(44)47-2)34-38(32(36(45)48-3)33(37(46)49-4)43(34)29-10-6-5-7-11-29)41(22-25-14-18-27(39)19-15-25)30-12-8-9-13-31(30)42(38)23-26-16-20-28(40)21-17-26/h5-21H,22-23H2,1-4H3.
What are the key properties of dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate?
dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate has a molecular weight of 787.51 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate is sourced from PubChem (CID 51346504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).